Review Article Electronic Properties of Antiperovskite...

Review ArticleElectronic Properties of Antiperovskite Materials fromState-of-the-Art Density Functional Theory

M Bilal12 S Jalali-Asadabadi3 Rashid Ahmad4 and Iftikhar Ahmad12

1Center for Computational Materials Science University of Malakand Chakdara Pakistan2Department of Physics University of Malakand Chakdara Pakistan3Department of Physics Faculty of Science University of Isfahan (UI) Hezar Gerib Avenue Isfahan 81746-73441 Iran4Department of Chemistry University of Malakand Chakdara Pakistan

Correspondence should be addressed to Iftikhar Ahmad ahma5532gmailcom

Received 1 January 2015 Revised 2 February 2015 Accepted 2 February 2015

Academic Editor Theocharis C Stamatatos

Copyright copy 2015 M Bilal et al This is an open access article distributed under the Creative Commons Attribution License whichpermits unrestricted use distribution and reproduction in any medium provided the original work is properly cited

We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials Theantiperovskite materials have perovskite type structure with the positions of cations and anions interchanged The electronicstructures are used to explain different physical properties of materials therefore it is crucial to understand band structuresand densities of states of materials for their effective use in technology The theoretical results of the electronic structure ofantiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research doneso far on thesematerialsThe important physical properties of these compounds likemagnetic properties and superconductivity arealso highlighted Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports whichsuggest that antiperovskite materials may be potential candidates for thermoelectric generators

1 Introduction

Manymaterials adopt perovskite type structure with formulaABX3 where A and B are cations while X is anion The X

atoms make twelvefold symmetry being at the center of theedges of the unit cell A atom at the center and B atomsat the corners of the unit cell Generally X atoms makeoctahedral coordination being at the face centers of theunit cell A atoms at the corners and B atom at the center[1] The first perovskite material CaTiO

3was discovered by

Gustav Rose [2] and he named it after a Russian mineralogistLev Perovski Perovskites have different types like simpleperovskites (KMnF

3[3] and SrTiO

3[4]) antiperovskites

(SbNCa3and BiNCa

3[1]) inverse perovskites ((Eu

3O)In

and (Eu3O)Sn [5]) double perovskites (SrLaVMoO

6[6])

and double antiperovskites (Na6FCl(SO

4)2[7]) depending on

composition and chemistry of the constituent elements of thematerial Different structures are found in all these types likecubic [8] orthorhombic [9] tetragonal [10] rhombohedral[11] and hexagonal [12]

Antiperovskite materials are inorganic compounds hav-ing perovskite type structure with the positions of anions

and cations interchanged [13] Figure 1 presents the simplestcubic antiperovskites structure with space group Pm3m (221)[14] For having utility in different industrial applicationsantiperovskites have attracted significant attention of theresearchers in the past decade [15] Wide range of bandgaps in these materials is one of the important reasons fortheir industrial utility [16 17] Antiperovskites have immensepotential to solve energy crisis as these materials have goodthermoelectric (TE) properties [18] In thermoelectrics wasteheat is directly converted to electrical energy Researchersseek suitable materials for thermoelectric generators toachieve high efficiency Good thermoelectric materials typ-ically have band gaps large enough to have a large Seebeckcoefficient but small enough to have a sufficiently highelectrical conductivity [19]

The family of antiperovskite materials has all kind ofcompounds including metals semiconductors insulatorsand superconductors which make them applicable in var-ious technologies In batteries solids having super ionicconductance are considered better than the organic liquidelectrolytes [20] and hence lithium-based antiperovskites can

Hindawi Publishing CorporationJournal of ChemistryVolume 2015 Article ID 495131 11 pageshttpdxdoiorg1011552015495131

2 Journal of Chemistry

Figure 1 Unit cell of cubic antiperovskite with space group Pm3m(221) where green atoms at corner and brown atom at bodycenter are anions while face centered grey atoms are cations Figurereproduced with permission from Sieberer et al [14]

be used as solid electrolytes in batteries [21] Furthermorethese materials have interesting physical properties like giantmagnetoresistance (GMR) [22] nearly zero temperaturecoefficients of resistivity [23] and magnetostriction [24]These properties make antiperovskites very useful in indus-trial applications as GMR used in magnetic field sensorswhich are used to read data in hard disk drives biosen-sors microelectromechanical systems (MEMS) and otherdevices Similarly zero temperature coefficient of resistivitymakes antiperovskites suitable materials in all weathersAlong with these applications antiperovskites also showexcellent mechanical properties [25ndash27] which make theirpossible utility in automobile and space technology as weneed materials with lightweight on one hand and largemechanical strength on the other hand in this industrySuperconductivity is also found in antiperovskites In 2001first antiperovskite material MgCNi

3was reported to have

superconductivity below 8K temperature [28] This findingopened new avenues in research regarding antiperovskitefamily Literature reveals that other materials like CdCNi

3

and ZnNNi3also show superconductivity [29] Furthermore

magnetism is one of the most important properties foundin antiperovskites with diverse magnetic structures anddifferent transition temperatures [25 30] Due to strongmagnetic effects these materials are very attractive for appli-cations in memory devices and sensors and appropriate forspintronics Moreover the presence of small band gaps inmany antiperovskitesmakes themgood candidates for opticaldevices The available literature on these compounds showsthat researchers around the globe are taking keen interest inthe optical properties of antiperovskites [17 31 32]

Different physical properties like thermoelectric opticalmagnetic and mechanical properties are strongly dependentupon the electronic properties of a material Small variationin the electronic structure causes large changes in theseproperties Therefore it is very important to have a deepunderstanding of band structures and density of states ofmaterials for their effective use in optical memory storageand thermoelectric devicesThe aim of this review article is topresent a comprehensive discussion on the theoretical studiesof the electronic properties of antiperovskite type materials

This work presents deep insight into the development ofresearch on the subject and we hope that this review willbenefit the researchers working in this field

2 Group II-A Based Antiperovskites Materials

Group II-A elements are very important due to their diverseapplications in electronics [33] mechanics [34] and military[35] These elements have two electrons in their outermostshell and easily loose them to make ionic bonds in generalThere are many antiperovskite materials which have a groupII-A element at face center of the unit cell making octahedralcoordination Chern et al synthesized calcium based antiper-ovskite material BiNCa

3 by mixing and pressing powders of

Ca3N2and Bi into a pellet and afterwards heating the pellet at

1000∘C in flowing dry N2gas [1] The authors substituted Bi

with other trivalent elements P As Sb Ge Sn and Pb andfound the same result as expected The authors report thatall these materials are found in cubic structure except PNCa

3

and AsNCa3which have distorted orthorhombic structure

due to small Pminus3 and Asminus3 atomic size Resistivity measure-ments show that PbNCa

3 SnNCa

3andGeNCa

3materials are

metallic in nature BiNCa3and SbNCa

3are semiconductors

with small band gaps while AsNCa3and PNCa

3show

insulating behavior with structural phase transitionsConsequently different researchers theoretically inves-

tigated the electronic properties like band structures anddensities of states of these materials for the deep understand-ing of their relevant behavior in other physical propertiesPapaconstantopoulos and Pickett [36] studied the electronicproperties of BiNCa

3andPbNCa

3using local density approx-

imation (LDA) which generally underestimates band gapsThe authors show that BiNCa

3is a narrow band gap semi-

conductor and PbNCa3is a metallic material confirming the

experimental results as presented in Figures 2(a) and 2(b) Pbhas one electron less than Bi and BiNCa

3has a very small

band gap therefore PbNCa3was expected to be a metal The

valences of the constituent elements in BiNCa3give an ionic

picture of the compound however authors argue that at thesame time strong covalent mixing is present due to p-states ofBi and N

Vansant et al [37] studied pressure dependent structuraland electronic properties of PNCa

3 AsNCa

3 and BiNCa

3

using LDA The atomic positions of the orthorhombicAsNCa

3are presented in Table 1 reproduced from [38]

Vansant et al verified that at ambient temperature and pres-sures AsNCa

3and PNCa

3adopt orthorhombic structure with

Pbnm space group while BiNCa3is a simple cube with Pm3m

space group It is also worth noting that the orthorhombicAsNCa

3structure turns out to be more stable than the cubic

SC5 structure with increasing pressure whereas band gapdecreases with pressure for this material At 59GPa pressureAsNCa

3shows a phase transition to cubic SC15 with 15 atoms

per unit cellMoakafi et al studied elastic electronic and optical

properties of cubic antiperovskites SbNCa3and BiNCa

3[31]

The authors used three different potentials that is LDAgeneralized gradient approximation (GGA) and Engel Vosko(EV-GGA) to investigate the electronic properties of these

Journal of Chemistry 3

Γ Δ X Z M Σ Γ Λ R S X

minus10

minus30

minus50

minus70

10

30

50

70

90

110

130

Ener

gy (e

V)

(a)


(b)

Figure 2 Band structures of (a) BiNCa3and (b) PbNCa

3reproduced with permission from [36]

Table 1 Atomic positions of orthorhombic AsNCa3 with space group Pbnm reproduced with permission of [38]

Ca (1)plusmn(34 minus Δ

1 14 + Δ

2 120575)

plusmn(34 + Δ1 34 + Δ

2 120575)

plusmn(34 minus Δ1 14 + Δ

2 12 minus 120575)

plusmn(34 + Δ1 34 + Δ

2 12 minus 120575)

Ca (2) plusmn(1205741 12 minus 120574

2 14) plusmn(12 minus 120574

1 minus1205742 14)

N 12 0 00 12 0

12 0 120 12 12

As plusmn(minus1205821 1205822 14) plusmn(12 minus 120582

1 12 minus 120582

2 34)

materials and obtained band gaps of 065 and 036 eV forSbNCa

3and BiNCa

3 respectively Their work shows that

EV-GGA is a better technique than LDA and GGA forthe calculation of the band structures of these materialsHowever the authors got wider band gaps using EV-GGAbut the valance bands crossing the Fermi level show metallicbehavior of these materials which is in contradiction to theexperimental results

This work was revisited by Bilal et al [39] and theypresented a comprehensive study on the band profiles andstructural and optical properties of SbNCa

3and BiNCa

3

antiperovskites Along with LDA GGA and EV-GGA poten-tials they also used modified Becke-Johnson (mBJ) potentialto calculate accurate electronic properties of these materialsThey achieved direct band gap values of 11 and 109 eV forSbNCa

3and BiNCa

3 respectively from mBJ potential The

band structures calculated by all potentials mentioned aboveare presented in Figure 3 It is clear from the figure thatboth materials show semiconducting behavior verifying theexperimental results with mBJ giving the largest values ofband gaps

Chi et al synthesized magnesium-based antiperovskitesAsNMg

3and SbNMg

3 by the reaction of pnictogen with

Mg3N2at 800∘C and investigated structural transport and

magnetic properties of these materials [40] The authors

report cubic structures for both materials with no distortionBothmaterials show ionic bonding with negative 3 valence ofAs Sb and NThe authors classified both materials semicon-ductors based on resistivity data Paramagnetic behavior isobserved according to low-field magnetization data obtainedat 50G

Shein and Ivanovskii studied the electronic band struc-ture and chemical bonding in AsNMg

3and SbNMg

3antiper-

ovskite materials using GGA [41] Figures 4(a) and 4(b)present band structures of the materials achieved by theauthors Both materials show narrow band gap ionic semi-conducting behavior AsNMg

3has direct band gap while

SbNMg3shows indirect band gap nature

Okoye discussed structural electronic and optical prop-erties of AsNMg

3and SbNMg

3using full potential aug-

mented plane waves plus local orbital (APW + lo) method[17] GGA scheme was used for the electronic and opticalproperties of these materials This was the first study on theoptical properties of these materials In this work the authorverified the previous results [17] and confirmed that bothmaterials have narrow band gaps with AsNMg

3possessing

direct band gap whereas SbNMg3reveals indirect band gap

natureThe author argues that as DFT usually underestimatesband gaps therefore the calculated positions of the opticalspectrum may be smaller than the experimental values


Γ Δ X Z M Σ ΓΛR Γ Δ X Z M Σ ΓΛR Γ Δ X Z M Σ ΓΛR Γ Δ X Z M Σ ΓΛR


SbNCa3 SbNCa3

SbNCa3

BiNCa3

BiNCa3

BiNCa3

BiNCa3

EF

EF

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V)

mBJ

SbNCa3

mBJ EV GGA

GGA GGA

EV GGA

LDA LDA

001020304050607080

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V) 00

1020304050607080

Figure 3 Band structures of SbNCa3and BiNCa

3from LDA GGA EV-GGA and mBJ reproduced from our previous work [39]

minus5

minus15

minus10

0

5

10

E(e

V)

Γ X M Γ R X

EF

(a)

Γ X M Γ R X

(b)

Figure 4 Band structures of (a) AsNMg3and (b) SbNMg



Γ-ΓX-X

R-RM-M

P gt 4GPaP lt 4GPa

Γ-Γ

10

8

6

4

2

0 10 20

0 10 20

30 40 50 60

Pressure (GPa)

Band

gap

ener

gy (e

V)

17

16

15

14

(a)

R-RX-XUVBWX-X

M-MΓ-MΓ-RΓ-Γ

0 10 20 30 40 50 60 70

Pressure (GPa)

(b)

Figure 5 Direct and indirect band gap energies and upper valence bandwidth versus pressure for (a) AsNMg3and (b) SbNMg

3reproduced

with permission from [42] and [16] respectively

The imaginary part of dielectric function presented in theirwork also confirms the semiconducting behavior of thematerials

Bouhemadou and coauthors investigated the structuralelectronic elastic and optical properties of AsNMg

3[42]

and SbNMg3[16] materials using pseudopotential plane

waves method (PP-PW) within the generalized gradientapproximation (GGA) For AsNMg

3the fundamental direct

band gap initially increases up to 4GPa and then decreasesas a function of pressure concurrently retaining its directband gap nature in entire pressure range applied whileSbNMg

3shows transition from fundamental indirect band

gap to direct band gap nature as pressure reaches 685GPaas shown in Figures 5(a) and 5(b) These were the firsttheoretical studies on elastic properties of these materialsconsequently Belaroussi et al [43] studied the structural andelastic properties of SbNMg

3theoretically and compared

their studies with this workAmara et al investigated the structural elastic and

electronic properties of PNMg3 AsNMg

3 SbNMg

3 and

BiNMg3using the full-potential augmented plane waves plus

local orbital (FP-LAPW + lo) within the GGA while treatingthe exchange and correlation effects by the Tran-Blaha mBJpotential for the band structure density of states and chargedensity to achieve better results [44]This is the first study onPNMg

3and BiNMg

3antiperovskite materials All materials

show semiconducting behavior Table 2 reproduced from [44]shows that PNMg

3andAsNMg

3are direct band gapmaterials

while SbNMg3and BiNMg

3are indirect band gap materials

The authors achieved largest values of band gaps as comparedto previous studies due to the use ofmBJ potentialThe elastic

Table 2 Band gap type and energy gap for XNMg3 (X = P As Sband Bi) reproduced with permission from [44]

Compound Band gap type Energy gap (eV)PNMg3 Direct band gap 260AsNMg3 Direct band gap 241

SbNMg3Indirect band

gap 148

BiNMg3Indirect band

gap 142

properties show that PNMg3is the hardest while BiNMg

3

is the softest material out of all Increase in covalent natureis observed in these materials in moving from BiNMg

3to

PNMg3

Beznosikov worked on nitrides with antiperovskitesstructure and analytically calculated lattice parameters ofAsNSr

3 SbNSr

3 and BiNSr

3materials [45] Gabler et al

synthesized SbNX3and BiNX

3(X = Sr and Ba) antiperovskite

materials in 2004 for the first time [46] The compositionswere derived from chemical analyses and supported byRietveld refinements based on powder X-ray diffraction pat-terns SbNSr

3and BiNSr

3are found in cubic (Pm3m) while

SbNBa3and BiNBa

3are found in hexagonal (P63mmc)

structure The authors reported magnetic electronic opticaland bonding properties of these materials The electricalresistivity studies show that these materials are semicon-ductors The optical band gaps of 115 eV for SbNSr

3and

089 eV for BiNSr3are measured by diffuse reflectivity

methodThe authors also calculated the electronic band gaps


Table 3 Experimental and theoretical band gap values (in eV) of antiperovskite materials

Material Experimental bandgap LDA GGA EVGGA mBJ

SbNCa3 Semiconductor [1] 013 [31] 04 [39] 033 [31] 042 [39] 065 [31] 084[39] 11 [39]

BiNCa3 Semiconductor [1] 01 [36] 028 [37] 011[31] 038 [39] 008 [31] 04 [39] 036 [31] 08

[39] 109 [39]

AsNCa3 Insulator [1] 087 [37]PNCa3 Insulator [1] 11 [37]

AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]

by DFT-based employing LDA and received small valuesarguing that LDA severely underestimated band gaps ofcrystalline materials The susceptibility measurements showthat the materials are diamagnetic

Haddadi et al [47] worked on the structural elasticand electronic properties of ANSr

3(A = As Sb and Bi)

materials in 2009 using CASTEP code in which the planewaves pseudopotential total energy method is employedThe authors used theoretical lattice parameters from [45]instead of using experimental lattice parameters from [46]for optimization Surprisingly the lattice parameters achievedby the authors exactly match the experimental data Theband gap values of 049 031 and 026 eV are calculated forAsNSr

3 SbNSr

3 and BiNSr

3materials respectively which

are underestimated from their experimental optical bandgaps [46] (see Table 3)

Hichour et al in 2010 studied pressure dependent elasticelectronic and optical properties of ANSr

3(A = As Sb

and Bi) antiperovskites materials [32] The authors used EV-GGA potential to improve the band gaps of these materialsand achieved 084 055 and 036 eV for AsNSr

3 SbNSr

3

and BiNSr3 respectively The band gap values decrease for

all materials as pressure increases The charge density plotsshow that these materials have mixed covalent and ionicbonding nature The semiconducting behavior for SbNSr

3is

also evident from the imaginary part of the dielectric functionas presented in their work

Haddadi et al [48] investigated structural elasticand electronic properties of the hexagonal antiperovskitesSbNBa

3and BiNBa

3using Wu-Cohen generalized gradient

approximation (GGA-WC) The authors achieved the bandgap of 0529 eV for both of these materials which is consistent

with the previous theoretical work [46] Both materials showdirect band gap semiconducting nature on ambient pressureFigure 6 presents the pressure dependence on the band gapsof these materials The band gap decreases with pressureand pressure-induced metallization is predicted at 795 and802GPa pressure for SbNBa

3and BiNBa

3 respectively

Hichour et al [49] studied the structural and elasticproperties of cubic SbNBa

3and BiNBa

3materials (while

these materials are hexagonal experimentally [46]) compar-ing structural results with theoretical data from [45] Jhaand Gupta [50] also worked on the lattice dynamic studyof antiperovskite compounds AsNBa

3and SbNBa

3in cubic

structure The authors presented metallic band structures ofthese materials which are in contradiction with the experi-mental work [46]

3 Transition Metals BasedAntiperovskite Materials

Since 1960s extensive research has been carried out on thedifferent physical properties of manganese based antiper-ovskites materials with general formula AXMn

3(A is a metal

or semiconducting elements and X is C or N) [25] In the lastdecade after the discovery of superconductivity in MgCNi

3

[28] Mn based antiperovskites gained huge attention ofresearchers all around the globe Different properties likegiant magnetoresistance andmagnetocaloric effect (GMR) ofGaCMn

3[22 51] negative or zero thermal expansion (NTE

or ZTE) of Cu (Ge) NMn3[52] nearly zero temperature

coefficient of resistance (TCR) of Ag1minus119909

Cu119909NMn3[53] and

giant magnetostriction (MS) of CuNMn3[24] are reported

Generally these materials show metallic behavior The 3d


Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)

Figure 6 Band gap energies versus pressure for (a) SbNSr3and (b) BiNSr


orbitals of Mn have high density of states at Fermi level(119864119865) while hybridization between X-p states and Mn-d

states is the main cause of wide conduction band crossingover the Fermi level [54] Sun et al [15] reported unusualphase separation and irregularity in the electronic transportproperties of ZnNMn

3 The authors further presented [55]

the thermodynamic electromagnetic and structural prop-erties of antiperovskite SbNMn

3 The authors found that at

room temperature the materials exist in tetragonal structurewith lattice parameters 119886 = 119887 = 417994 A and 119888 =427718 A Wang et al [56] studied the structural mag-netic electrical transport properties and reversible room-temperature magnetocaloric effect in antiperovskite com-pound AlCMn

3 The material shows good metallic behavior

with ferromagnetic-paramagnetic phase transition at 119879119862=

287K GaCMn3is a widely studied antiperovskites material

[22 57 58] It is a metallic material with antiferromagnetic(AFM) behavior at ambient temperature GaCMn

3shows

transition and becomes ferromagnet (FM) at 1639 K andparamagnet (PM) at 2458 K [22] Shim et al [59] studiedthe electronic properties of GaCMn

3 ZnCMn

3 SnCMn

3

and ZnNMn3using linearized muffin-tin orbital (LMTO)

method in the local spin density approximation (LSDA)The electronic properties are calculated in paramagnetic statefor these materials The density of states for GaCMn

3show

strong hybridization between Mn-3d and C-2p states whichincreases bonding states between minus3 eV and minus7 eV whereasthe nonbonding states Mn-3d are at the Fermi level

After the discovery of superconductivity inMgCNi3[28]

Ni based isostructural antiperovskites materials have gainedenormous attention among the researchers [29] Uehara et al[60 61] reported superconductivity in CdCNi

3and ZnNNi

3

antiperovskites with transition temperatures of 32 and 3K

respectively Shim et al [62] studied the electronic propertiesof MgXNi

3(X = B C and N) Ni-3d and C-2p states form

the antibonding subband near Fermi level in MgCNi3with

Ni-3d dominant character The DOS for MgXNi3reveals that

changing X changes the density of states near the Fermi levelwith B-2p state in MgBNi

3located higher in energy than the

C-2p state of MgCNi3 and so the hybridization with Ni-3d is

strongerJohannes and Pickett [63] studied the electronic structure

of ZnCNi3and showed that no superconductivity is found

in this material down to 2K According to the authors theabsence of superconductivity in ZnCNi

3as compared to

MgCNi3can only be explained by assuming Mg deficient in

this material Wu et al [64] investigated the structure elec-tronic and magnetic state of InCNi

3antiperovskite material

using LDA and GGAThe authors reported that the materialis paramagnetic with strong hybridization betweenNi-3d andC-2p states Hou studied the elastic properties and electronicstructures of InNCo

3and InNNi

3antiperovskite materials

[65] Due to the different strength of 2p-3d hybridizationfor the N-Co atoms in InNCo

3and the N-Ni atoms in

InNNi3 InNCo

3is ferromagnetic while the ground state

of InNNi3is nonmagnetic Li et al [66] investigated the

mechanical and electronic properties of MNNi3(M = Zn

Mg or Cd) The maximum states are occupied by Ni-3d and N-2p hybridization near the Fermi level while Melements have very small contribution here However thissmall contribution of M elements may cause a small shift inthe bands near the Fermi level resulting in superconductivityinZnNNi

3at119879119862asymp 3Kwhile the other two compounds donot

show superconductivityGrandjeant and Gerard [67] synthesized and studied

the structural and magnetic properties of ACFe3(A = Al


Zn Ga Sn and Ge) antiperovskites materials Fe basedantiperovskites materials have been investigated by differentresearchers [68ndash72] Ivanovskii et al [73ndash75] reported theelectronic properties of these materials while the electronicband structure of the cubic antiperovskitesM

3M1015840C (M=Mn

FeM1015840 =Zn Al Ga Sn) in ferromagnetic state is calculated byusing LMTO-ASA nonempirical self-consistent method [73]All materials have high density of states at Fermi level mainlydue to Fe-3d states and showmetallic behavior Furthermorethe authors show that these materials are ferromagnetic innature

Tian and Nemoto [76] performed transmission electronmicroscopy on AlCTi

3 Subsequently different researchers

investigated the physical properties like electronic mechan-ical and thermal properties of this material using differenttechniques [77ndash81] Yu-Lei [78] studied the electronic proper-ties of this material using GGA potential The band structurepresented by the author shows that this is a metallic materialThe density of states is also discussed for the understandingof the different states at Fermi level The strong hybridizationbetween Ti-3d and Al-3p states and between Ti-3d and C-2p states stabilizes the structure of Ti

3AlC Medkour et al

[81] studied the structural elastic and electronic propertiesof ACTi

3(A = Al In and Tl) antiperovskites materials

using first principle calculations All of these materialsshow metallic character with strong ionic covalent bondsbetween Ti and C atoms and ionic bonds along A andTi atoms The authors suggest that the stiffness decreaseswith an increase in the antibonding state between Ti and Aatoms

Brady et al [82 83] worked on the synthesis of chromiumbased nitride antiperovskites PtNCr

3 Wiendlocha et al

[84] studied the electronic properties superconductivityand magnetism in GaNCr

3and RhNCr

3materials The

band structures of these materials presented in the papershow that both materials are metallic in nature The spin-polarized calculations show nonferromagnetic ground statefor both compoundsThe authors are of the opinion that theremay be superconductivity in these materials because of thehigh values of electronic part of electron-phonon couplingconstant Tutuncu and Srivastava [85] theoretically investi-gated structural electronic vibrational and superconductingproperties of the cubic antiperovskite RhNCr

3 The authors

claim that this material is metallic with superconductingnature below 17K

Shao et al [86] studied the structural elastic and elec-tronic properties of ACCr

3(A = Al and Ga) antiperovskites

materials using first principles methods The analysis of for-mation energies shows that bothmaterials can be synthesizedat ambient pressure and are nonmagnetic in natureThe bandstructures show that the materials are metallic in natureShao et al [87] investigated the electronic structure magneticproperties and lattice dynamics of the AXCr

3(X = C or

N A = Zn Al Ga Sn Ag Cd Mg and In) using ABINITcodeThe authors claim that among the nitridematerials onlyZnNCr

3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized

for having negative formation energies Furthermore allmaterials show metallic nature with AlCCr

3 GaCCr

3 and

ZnNCr3being the potential candidates of superconductivity

4 Summary

We present the research progress on theoretical electronicproperties of carbon and nitrogen based antiperovskitematerials comparing with the available experimental dataIn a nutshell we can classify antiperovskite materials intotwo groups materials having an element of group-IIA ofthe periodic table and the materials having a transitionmetal at the face centers of the unit cell of these materialsThe former are mostly semiconductors while the latter aregenerally metals Literature reveals that enormous researchis being carried out on the different physical properties ofantiperovskites Superconductivity is found in some metallicmaterials though there is still room for research in this aspectSimilarly magnetism is one of the most important featuresof antiperovskites and properties like giant magnetoresis-tance magnetocaloric effect and temperature coefficient ofresistivity are important industrial utilities Thermoelectricproperties of these materials have been less explored Thereare many semiconducting materials which can be potentialcandidates for thermoelectric properties as these materialshave suitable band gaps and dense electronic states nearFermi level It is also clear from these studies that despitevast studies on the electronic properties of these materialsstill there are some ambiguities which need to be addressedOn one hand exact band gaps of some materials are notknown while on the other hand the experimentally knownband gaps have not been reproduced theoretically As theelectronic properties are very important in determiningdifferent physical properties of materials therefore we hopethat this work will benefit the researchers working in thisfield

Conflict of Interests

The authors declare that there is no conflict of interestsregarding the publication of this paper

References

[1] M Y Chern D A Vennos and F J Disalvo ldquoSynthesisstructure and properties of anti-perovskite nitrides Ca

3MN

M=PAs Sb Bi Ge Sn and Pbrdquo Journal of Solid State Chemistryvol 96 no 2 pp 415ndash425 1992

[2] L S Cavalcante V SMarques J C Sczancoski et al ldquoSynthesisstructural refinement and optical behavior of CaTiO

3powders

a comparative study of processing in different furnacesrdquo Chem-ical Engineering Journal vol 143 no 1ndash3 pp 299ndash307 2008

[3] R H Langley C K Schmitz and M B Langley ldquoThe syn-thesis and characterization of some fluoride perovskites anundergraduate experiment in solid state chemistryrdquo Journal ofChemical Education vol 61 no 7 pp 643ndash645 1984

[4] S Piskunov E Heifets R I Eglitis and G Borstel ldquoBulkproperties and electronic structure of SrTiO

3 BaTiO

3 PbTiO

3

perovskites an ab initio HFDFT studyrdquo Computational Mate-rials Science vol 29 no 2 pp 165ndash178 2004

[5] M Kirchner W Schnelle and R Niewa ldquoInverse perovskites(Eu3O)E with E = Sn in-preparation crystal structures and

physical propertiesrdquo Zeitschrift fur Anorganische und Allge-meine Chemie vol 632 no 4 pp 559ndash564 2006


[6] H Gotoh Y Takeda H Asano J Zhong A Rajanikanth andK Hono ldquoAntiferromagnetism and spin polarization in doubleperovskite SrLaVMoO

6rdquo Applied Physics Express vol 2 no 1

2009[7] A Pabst ldquoThe crystal structure of sulphohaliterdquo Zeitschrift fur

Kristallographie vol 89 pp 514ndash517 1934[8] M Sahnoun M Zbiri C Daul R Khenata H Baltache and

M Driz ldquoFull potential calculation of structural electronic andoptical properties of KMgF

3rdquoMaterials Chemistry and Physics

vol 91 no 1 pp 185ndash191 2005[9] D C Arnold K S Knight F D Morrison and P Lightfoot

ldquoFerroelectric-paraelectric transition in BiFeO3 crystal struc-

ture of the orthorhombic 120573 phaserdquo Physical Review Letters vol102 no 2 Article ID 027602 2009

[10] R V Shpanchenko V V Chernaya A A Tsirlin et alldquoSynthesis structure and properties of new perovskite PbVO

3rdquo

Chemistry of Materials vol 16 no 17 pp 3267ndash3273 2004[11] J Frantti Y Fujioka J Zhang et al ldquoThe factors behind the

morphotropic phase boundary in piezoelectric perovskitesrdquoTheJournal of Physical Chemistry B vol 113 no 23 pp 7967ndash79722009

[12] T Tohei H Moriwake H Murata et al ldquoGeometric ferroelec-tricity in rare-earth compounds RGaO

3and RInO

3rdquo Physical

Review BmdashCondensed Matter and Materials Physics vol 79 no14 Article ID 144125 2009

[13] S V Krivovichev ldquoMinerals with antiperovskite structure areviewrdquo Zeitschrift fur Kristallographie vol 223 no 1-2 pp 109ndash113 2008

[14] M Sieberer PMohn and J Redinger ldquoRole of carbon inAlCNi3

andGaCNi3 a density functional theory studyrdquo Physical Review

B vol 75 no 2 Article ID 024431 2007[15] Y Sun C Wang Q Huang et al ldquoNeutron diffraction study

of unusual phase separation in the antiperovskite nitrideMn3ZnNrdquo Inorganic Chemistry vol 51 no 13 pp 7232ndash7236

2012[16] A Bouhemadou and R Khenata ldquoAb initio study of the

structural elastic electronic and optical properties of theantiperovskite SbNMg

3rdquo Computational Materials Science vol

39 no 4 pp 803ndash807 2007[17] CM I Okoye ldquoFirst-principles optical calculations of AsNMg

3

and SbNMg3rdquoMaterials Science and Engineering B vol 130 no

1ndash3 pp 101ndash107 2006[18] SVOvsyannikov andVV Shchennikov ldquoHigh-pressure routes

in the thermoelectricity or how one can improve a performanceof thermoelectricsrdquo Chemistry of Materials vol 22 no 3 pp635ndash647 2010

[19] M B Ricoult L A Moore C M Smith and T P S ClairldquoPatent Application Publicationrdquo US 20140225022 A1 2014

[20] V Thangadurai and W Weppner ldquoRecent progress in solidoxide and lithium ion conducting electrolytes researchrdquo Ionicsvol 12 no 1 pp 81ndash92 2006

[21] Y Zhang Y Zhao andC Chen ldquoAb initio study of the stabilitiesof and mechanism of superionic transport in lithium-richantiperovskitesrdquo Physical Review B vol 87 no 13 Article ID134303 2013

[22] K Kamishima T Goto H Nakagawa et al ldquoGiant magne-toresistance in the intermetallic compound Mn

3GaCrdquo Physical

Review BmdashCondensed Matter andMaterials Physics vol 63 no2 Article ID 024426 2001

[23] Y Sun C Wang L Chu Y Wen M Nie and F Liu ldquoLowtemperature coefficient of resistivity induced by magnetic tran-sition and lattice contraction in Mn

3NiN compoundrdquo Scripta

Materialia vol 62 no 9 pp 686ndash689 2010[24] K Asano K Koyama and K Takenaka ldquoMagnetostriction in

Mn3CuNrdquo Applied Physics Letters vol 92 no 16 Article ID

161909 2008[25] P Tong B-S Wang and Y-P Sun ldquoMn-based antiperovskite

functional materials review of researchrdquo Chinese Physics B vol22 no 6 Article ID 067501 2013

[26] K Takenaka and H Takagi ldquoGiant negative thermal expan-sion in Ge-doped anti-perovskite manganese nitridesrdquo AppliedPhysics Letters vol 87 no 26 Article ID 261902 pp 1ndash3 2005

[27] Y Nakamura K Takenaka A Kishimoto and H TakagildquoMechanical properties of metallic perovskite Mn

3Cu05Ge05N

high-stiffness isotropic negative thermal expansion materialrdquoJournal of the American Ceramic Society vol 92 no 12 pp2999ndash3003 2009

[28] T He Q Huang A P Ramirez et al ldquoSuperconductivity in thenon-oxide perovskite MgCNi

3rdquo Nature vol 411 no 6833 pp

54ndash59 2001[29] P Tong and Y P Sun ldquoResearch progress on Ni-based antiper-

ovskite compoundsrdquoAdvances inCondensedMatter Physics vol2012 Article ID 903239 9 pages 2012

[30] D Fruchart and E F Bertaut ldquoMagnetic studies of the metallicperovskite-type compounds of manganeserdquo Journal of the Phys-ical Society of Japan vol 44 no 3 article 781 1978

[31] M Moakafi R Khenata A Bouhemadou F Semari A HReshak and M Rabah ldquoElastic electronic and optical prop-erties of cubic antiperovskites SbNCa

3and BiNCa

3rdquo Computa-

tional Materials Science vol 46 no 4 pp 1051ndash1057 2009[32] M Hichour R Khenata D Rached et al ldquoFP-APW+lo study

of the elastic electronic and optical properties for the cubicantiperovskite ANSr

3(A=As Sb and Bi) under pressure effectrdquo

Physica B Condensed Matter vol 405 no 7 pp 1894ndash19002010

[33] R Diehl High-Power Diode Lasers vol 78 Springer 2000Edited by C E Ascheron

[34] M M Schwartz Encyclopedia of Materials Parts and FinishesCRC Press New York NY USA 2002

[35] G N Petzow F Aldinger S Jonsson et al ldquoBeryllium andberyllium compoundsrdquo in Ullmannrsquos Encyclopedia of IndustrialChemistry 2005

[36] D A Papaconstantopoulos andW E Pickett ldquoTernary nitridesBiNCa

3and PbNCa

3 unusual ionic bonding in the antiper-

ovskite structurerdquo Physical Review B vol 45 no 8 pp 4008ndash4012 1992

[37] P R Vansant P E van Camp V E vanDoren and J LMartinsldquoVariable-cell-shape-based structural optimization applied tocalcium nitridesrdquo Physical Review BmdashCondensed Matter andMaterials Physics vol 57 no 13 pp 7615ndash7620 1998

[38] M Y Chern F J Disalvo J B Parise and J A Goldstone ldquoThestructural distortion of the anti-perovskite nitride Ca

3AsNrdquo

Journal of Solid State Chemistry vol 96 no 2 pp 426ndash435 1992[39] M Bilal I Ahmad H A R Aliabad and S J Asadabadi

ldquoDetailed DFT studies of the band profiles and optical prop-erties of antiperovskites SbNCa

3and BiNCa

3rdquo Computational

Materials Science vol 85 pp 310ndash315 2014[40] E O Chi W S Kim N H Hur and D Jung ldquoNew Mg-based

antiperovskites PnNMg3(Pn = As Sb)rdquo Solid State Communi-

cations vol 121 no 6-7 pp 309ndash312 2002


[41] I R Shein and A L Ivanovskii ldquoElectronic band structureand chemical bonding in the new antiperovskites AsNMg

3and

SbNMg3rdquo Journal of Solid State Chemistry vol 177 no 1 pp 61ndash

64 2004[42] A Bouhemadou R Khenata M Chegaar and S Maabed

ldquoFirst-principles calculations of structural elastic electronicand optical properties of the antiperovskite AsNMg

3rdquo Physics

Letters Section A General Atomic and Solid State Physics vol371 no 4 pp 337ndash343 2007

[43] T Belaroussi B Amrani T Benmessabih N Iles and F Ham-dache ldquoStructural and thermodynamic properties of antiper-ovskite SbNMg

3rdquo Computational Materials Science vol 43 no

4 pp 938ndash942 2008[44] K Amara M Zemouli M Elkeurti A Belfedal and F

Saadaoui ldquoFirst-principles study of XNMg3(X = P As Sb

and Bi) antiperovskite compoundsrdquo Journal of Alloys andCompounds vol 576 pp 398ndash403 2013

[45] B V Beznosikov ldquoPredicted nitrides with an antiperovskitestructurerdquo Journal of Structural Chemistry vol 44 no 5 pp885ndash888 2003

[46] F Gabler M KirchnerW Schnelle et al ldquo(Sr3N)E and (Ba

3N)E

(E = Sb Bi) synthesis crystal structures and physical proper-tiesrdquo Zeitschrift fur Anorganische und Allgemeine Chemie vol630 no 13-14 pp 2292ndash2298 2004

[47] K Haddadi A Bouhemadou L Louail F Rahal and SMaabed ldquoPrediction study of the structural elastic and elec-tronic properties of ANSr

3(A = As Sb and Bi)rdquo Computational

Materials Science vol 46 no 4 pp 881ndash886 2009[48] K Haddadi A Bouhemadou and L Louail ldquoStructural elastic

and electronic properties of the hexagonal anti-perovskitesSbNBa

3and BiNBa

3rdquo Computational Materials Science vol 48

no 4 pp 711ndash718 2010[49] M Hichour D Rached M Rabah S Benalia R Khenata and

F Semari ldquoStructural and elastic properties of antiperovskitesXNBa

3(X=As Sb) under pressure effectrdquo Physica B Condensed

Matter vol 404 no 21 pp 4034ndash4038 2009[50] P K Jha and S K Gupta ldquoFirst principles lattice dynamical

study of the cubic antiperovskite compounds AsNBa3and

SbNBa3rdquo Solid State Communications vol 150 no 35-36 pp

1650ndash1655 2010[51] M-H Yu L H Lewis and A R Moodenbaugh ldquoLarge mag-

netic entropy change in the metallic antiperovskite Mn3GaCrdquoJournal of Applied Physics vol 93 no 12 pp 10128ndash10130 2003

[52] S Iikubo K Kodama K Takenaka H Takagi M Takigawaand S Shamoto ldquoLocal lattice distortion in the giant negativethermal expansion material Mn

3Cu1minus119909

Ge119909Nrdquo Physical Review

Letters vol 101 no 20 Article ID 205901 2008[53] K Takenaka A Ozawa T Shibayama N Kaneko T Oe and

C Urano ldquoExtremely low temperature coefficient of resistancein antiperovskite Mn

31198601198921minus119909119862119906119909Nrdquo Applied Physics Letters vol

98 no 2 Article ID 022103 2011[54] J H Shim S K Kwon and B I Min ldquoElectronic structure of

metallic antiperovskite compound GaCMn3rdquo Physical Review

B vol 66 no 2 Article ID 020406 2002[55] Y Sun Y-F Guo Y Tsujimoto et al ldquoThermodynamic elec-

tromagnetic and lattice properties of antiperovskite Mn3SbNrdquoAdvances in Condensed Matter Physics vol 2013 Article ID286325 5 pages 2013

[56] B S Wang J C Lin P Tong et al ldquoStructural magnetic elec-trical transport properties and reversible room-temperaturemagnetocaloric effect in antipervoskite compound AlCMn

3rdquo

Journal of Applied Physics vol 108 no 9 Article ID 0939252010

[57] K Koyama T Kanomata T Watanabe T Suzuki H Nishi-hara and K Watanabe ldquoX-ray powder diffraction studies ofMn3Ga097

Al003

C in magnetic fieldsrdquo Materials Transactionsvol 47 no 3 pp 492ndash495 2006

[58] B SWang P Tong Y P Sun et al ldquoEnhanced giantmagnetore-sistance in Ni-doped antipervoskite compounds GaCMn

3minusxNi119909(x = 005 010)rdquo Applied Physics Letters vol 95 no 22 ArticleID 222509 2009

[59] J H Shim S K Kwon and B I Min ldquoElectronic structure ofmetallic antiperovskite compound GaCMn

3rdquo httparxivorg

pdfcond-mat0201328pdf[60] M Uehara T Yamazaki T Kori T Kashida Y Kimishima and

I Hase ldquoSuperconducting properties of CdCNi3rdquo Journal of the

Physical Society of Japan vol 76 no 3 Article ID 034714 2007[61] M Uehara A Uehara K Kozawa and Y Kimishima ldquoNew

antiperovskite-type superconductor ZnN119910Ni3rdquo Journal of the

Physical Society of Japan vol 78 no 3 Article ID 033702 2009[62] J H Shim S K Kwon and B I Min ldquoElectronic structures

of antiperovskite superconductors MgXNi3(X = B C and N)rdquo

Physical Review B vol 64 no 18 Article ID 180510 2001[63] M D Johannes and W E Pickett ldquoElectronic structure of

ZnCNi3rdquo Physical Review BmdashCondensed Matter and Materials

Physics vol 70 no 6 Article ID 060507 2004[64] S Q Wu Z F Hou and Z Z Zhu ldquoElectronic structure and

magnetic state of InCNi3rdquo Physica B Condensed Matter vol

403 no 23-24 pp 4232ndash4235 2008[65] Z F Hou ldquoElastic properties and electronic structures of

antiperovskite-type InNCo3and InNNi

3rdquo Solid State Commu-

nications vol 150 no 39-40 pp 1874ndash1879 2010[66] C Li W G Chen F Wang et al ldquoFirst-principles investigation

of mechanical and electronic properties ofMNNi3(M=ZnMg

or Cd)rdquo Journal of Applied Physics vol 105 no 12 Article ID123921 2009

[67] F Grandjeant and A Gerard ldquoStudy by Mossbauer spec-troscopy of the series of perovskite carbidesM

3M1015840CwithM=Fe

or Mn and M1015840=Al Ga Ge Zn Snrdquo Journal of Physics F MetalPhysics vol 6 pp 451ndash467 1976

[68] T Maruoka and R O Suzuki ldquoThe phase equilibria andseebeck coefficient of (CoM)

3AlC (M = Fe or Ni)rdquo Materials

Transactions vol 47 no 6 pp 1422ndash1427 2006[69] B S Wang P Tong Y P Sun et al ldquoObservation of spin-glass

behavior in antiperovskite compound SnCFe3rdquo Applied Physics

Letters vol 97 no 4 Article ID 042508 2010[70] S Lin B S Wang J C Lin et al ldquoThe magnetic electrical

transport and thermal transport properties of Fe-based antiper-voskite compounds Zn119862

119909Fe3rdquo Journal of Applied Physics vol

110 no 8 Article ID 083914 2011[71] S Lin B SWang P Tong et al ldquoMagnetism and large reversible

room-temperature magnetocaloric properties of antiperovskitecompounds ZnC

1minusxNxFe3minus2xMn2x(0 le 119909 le 1)rdquo Journal of Alloys

and Compounds vol 572 pp 145ndash149 2013[72] S Lin B S Wang J C Lin et al ldquoTunable room-temperature

zero temperature coefficient of resistivity in antiperovskitecompounds Ga

1minus119909CFe3and Ga

1minus119910Al yCFe

3rdquo Applied Physics

Letters vol 101 no 1 Article ID 011908 2012[73] A L Ivanovskii R F Sabiryanov and A N Skazkin ldquoBand

structure and magnetic properties of M3MrsquoC antiperovskites

(M=Mn Fe M1015840=Zn Al Ga Sn)rdquo Physics of the Solid State vol40 no 9 pp 1516ndash1519 1998


[74] A L Ivanovskii I S Elfimov A N Skazkin V M Zhukovskiand G P Shvekin ldquoZone structure of paramagnetic perovskite-like manganese and iron alumocarbidesrdquo Fizika Tverdogo Telavol 37 no 12 pp 3738ndash3743 1995 Translated in Physics of theSolid State vol 37 p 2061 1995

[75] A L IvanovskiiZhurnal Neorganicheskoi Khimii vol 41 p 6501996

[76] W H Tian and M Nemoto ldquoPrecipitation behavior of(AlAg)

3Ti and Ti

3AlC in L1

0-TiAl in Ti-Al-Ag systemrdquo Inter-

metallics vol 7 no 11 pp 1261ndash1269 1999[77] V Kanchana ldquoMechanical properties of Ti

3AlX (X = C N) Ab

initio studyrdquo Europhysics Letters vol 87 no 2 Article ID 260062009

[78] D Yu-Lei ldquoElectronic structure and elastic properties of Ti3AlC

from first-principles calculationsrdquo Chinese Physics Letters vol26 no 11 Article ID 117102 2009

[79] A Ganguly M W Barsoum and J Schuster ldquoThe 1300∘Cisothermal section in the Ti-In-C ternary phase diagramrdquoJournal of the American Ceramic Society vol 88 no 5 pp 1290ndash1296 2005

[80] X Zhang XWang F Li and Y Zhou ldquoMechanical and thermalproperties of antiperovskite Ti

3AlC prepared by an in situ

reactionhot-pressing routerdquo Journal of the American CeramicSociety vol 92 no 11 pp 2698ndash2703 2009

[81] Y Medkour A Roumili M Boudissa and D Maouche ldquoStruc-tural elastic and electronic properties of ACTi3 (A = Al In andTl) antiperovskiterdquo Solid State Communications vol 149 no 23-24 pp 919ndash922 2009

[82] M P Brady D T Hoelzer E A Payzant et al ldquoTemplatedgrowth of a complex nitride island dispersion through aninternal nitridation reactionrdquo Journal of Materials Research vol16 no 10 pp 2784ndash2787 2001

[83] M P Brady S K Wrobel T A Lograsso et al ldquoSynthesisof ternary nitrides from intermetallic precursors modes ofnitridation inmodel Cr

3Pt alloys to formCr

3PtN antiperovskite

and application to other systemsrdquo Chemistry of Materials vol16 no 10 pp 1984ndash1990 2004

[84] B Wiendlocha J Tobola S Kaprzyk and D Fruchart ldquoElec-tronic structure superconductivity and magnetism study ofCr3GaN and Cr

3RhNrdquo Journal of Alloys and Compounds vol

442 no 1-2 pp 289ndash291 2007[85] H M Tutuncu and G P Srivastava ldquoPhonons and supercon-

ductivity in the cubic perovskite Cr3RhNrdquo Journal of Applied

Physics vol 112 no 9 Article ID 093914 2012[86] D F Shao W J Lu S Lin P Tong and Y P Sun ldquoStructural

elastic and electronic properties of antiperovskite chromium-based carbides ACCr

3(A =Al andGa)rdquoAdvances in Condensed

Matter Physics vol 2013 Article ID 136274 7 pages 2013[87] D F Shao W J Lu P Tong S Lin J C Lin and Y P Sun

ldquoPrediction of superconductivity of 3d transition-metal basedantiperovskites via magnetic phase diagramrdquo Journal of thePhysical Society of Japan vol 83 Article ID 054704 10 pages2013

Submit your manuscripts athttpwwwhindawicom

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Inorganic ChemistryInternational Journal of

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

International Journal ofPhotoenergy


Carbohydrate Chemistry

International Journal of


Journal of

Chemistry


Advances in

Physical Chemistry

Hindawi Publishing Corporationhttpwwwhindawicom

Analytical Methods in Chemistry

Journal of

Volume 2014

Bioinorganic Chemistry and ApplicationsHindawi Publishing Corporationhttpwwwhindawicom Volume 2014

SpectroscopyInternational Journal of


The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Medicinal ChemistryInternational Journal of


Chromatography Research International


Applied ChemistryJournal of



Theoretical ChemistryJournal of


Journal of

Spectroscopy

Analytical ChemistryInternational Journal of


Journal of


Quantum Chemistry


Organic Chemistry International

ElectrochemistryInternational Journal of



CatalystsJournal of


Figure 1 Unit cell of cubic antiperovskite with space group Pm3m(221) where green atoms at corner and brown atom at bodycenter are anions while face centered grey atoms are cations Figurereproduced with permission from Sieberer et al [14]

be used as solid electrolytes in batteries [21] Furthermorethese materials have interesting physical properties like giantmagnetoresistance (GMR) [22] nearly zero temperaturecoefficients of resistivity [23] and magnetostriction [24]These properties make antiperovskites very useful in indus-trial applications as GMR used in magnetic field sensorswhich are used to read data in hard disk drives biosen-sors microelectromechanical systems (MEMS) and otherdevices Similarly zero temperature coefficient of resistivitymakes antiperovskites suitable materials in all weathersAlong with these applications antiperovskites also showexcellent mechanical properties [25ndash27] which make theirpossible utility in automobile and space technology as weneed materials with lightweight on one hand and largemechanical strength on the other hand in this industrySuperconductivity is also found in antiperovskites In 2001first antiperovskite material MgCNi

3was reported to have

superconductivity below 8K temperature [28] This findingopened new avenues in research regarding antiperovskitefamily Literature reveals that other materials like CdCNi

3

and ZnNNi3also show superconductivity [29] Furthermore

magnetism is one of the most important properties foundin antiperovskites with diverse magnetic structures anddifferent transition temperatures [25 30] Due to strongmagnetic effects these materials are very attractive for appli-cations in memory devices and sensors and appropriate forspintronics Moreover the presence of small band gaps inmany antiperovskitesmakes themgood candidates for opticaldevices The available literature on these compounds showsthat researchers around the globe are taking keen interest inthe optical properties of antiperovskites [17 31 32]

Different physical properties like thermoelectric opticalmagnetic and mechanical properties are strongly dependentupon the electronic properties of a material Small variationin the electronic structure causes large changes in theseproperties Therefore it is very important to have a deepunderstanding of band structures and density of states ofmaterials for their effective use in optical memory storageand thermoelectric devicesThe aim of this review article is topresent a comprehensive discussion on the theoretical studiesof the electronic properties of antiperovskite type materials

This work presents deep insight into the development ofresearch on the subject and we hope that this review willbenefit the researchers working in this field

2 Group II-A Based Antiperovskites Materials

Group II-A elements are very important due to their diverseapplications in electronics [33] mechanics [34] and military[35] These elements have two electrons in their outermostshell and easily loose them to make ionic bonds in generalThere are many antiperovskite materials which have a groupII-A element at face center of the unit cell making octahedralcoordination Chern et al synthesized calcium based antiper-ovskite material BiNCa

3 by mixing and pressing powders of

Ca3N2and Bi into a pellet and afterwards heating the pellet at

1000∘C in flowing dry N2gas [1] The authors substituted Bi

with other trivalent elements P As Sb Ge Sn and Pb andfound the same result as expected The authors report thatall these materials are found in cubic structure except PNCa

3

and AsNCa3which have distorted orthorhombic structure

due to small Pminus3 and Asminus3 atomic size Resistivity measure-ments show that PbNCa

3 SnNCa

3andGeNCa

3materials are

metallic in nature BiNCa3and SbNCa

3are semiconductors

with small band gaps while AsNCa3and PNCa

3show

insulating behavior with structural phase transitionsConsequently different researchers theoretically inves-

tigated the electronic properties like band structures anddensities of states of these materials for the deep understand-ing of their relevant behavior in other physical propertiesPapaconstantopoulos and Pickett [36] studied the electronicproperties of BiNCa

3andPbNCa

3using local density approx-

imation (LDA) which generally underestimates band gapsThe authors show that BiNCa

3is a narrow band gap semi-

conductor and PbNCa3is a metallic material confirming the

experimental results as presented in Figures 2(a) and 2(b) Pbhas one electron less than Bi and BiNCa

3has a very small

band gap therefore PbNCa3was expected to be a metal The

valences of the constituent elements in BiNCa3give an ionic

picture of the compound however authors argue that at thesame time strong covalent mixing is present due to p-states ofBi and N

Vansant et al [37] studied pressure dependent structuraland electronic properties of PNCa

3 AsNCa

3 and BiNCa

3

using LDA The atomic positions of the orthorhombicAsNCa

3are presented in Table 1 reproduced from [38]

Vansant et al verified that at ambient temperature and pres-sures AsNCa

3and PNCa

3adopt orthorhombic structure with

Pbnm space group while BiNCa3is a simple cube with Pm3m

space group It is also worth noting that the orthorhombicAsNCa

3structure turns out to be more stable than the cubic

SC5 structure with increasing pressure whereas band gapdecreases with pressure for this material At 59GPa pressureAsNCa

3shows a phase transition to cubic SC15 with 15 atoms

per unit cellMoakafi et al studied elastic electronic and optical

properties of cubic antiperovskites SbNCa3and BiNCa

3[31]

The authors used three different potentials that is LDAgeneralized gradient approximation (GGA) and Engel Vosko(EV-GGA) to investigate the electronic properties of these



minus10

minus30

minus50

minus70

10

30

50

70

90

110

130

Ener

gy (e

V)

(a)


(b)





1 14 + Δ

2 120575)

plusmn(34 + Δ1 34 + Δ

2 120575)


2 12 minus 120575)

plusmn(34 + Δ1 34 + Δ

2 12 minus 120575)

Ca (2) plusmn(1205741 12 minus 120574

2 14) plusmn(12 minus 120574

1 minus1205742 14)

N 12 0 00 12 0

12 0 120 12 12


1 12 minus 120582

2 34)


3and BiNCa




3and BiNCa

3


3and BiNCa




3and SbNMg






3and SbNMg

3antiper-





3and SbNMg



3possessing






SbNCa3 SbNCa3

SbNCa3

BiNCa3

BiNCa3

BiNCa3

BiNCa3

EF

EF

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V)

mBJ

SbNCa3

mBJ EV GGA

GGA GGA

EV GGA

LDA LDA

001020304050607080

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V) 00

1020304050607080



minus5

minus15

minus10

0

5

10

E(e

V)

Γ X M Γ R X

EF

(a)

Γ X M Γ R X

(b)




Γ-ΓX-X

R-RM-M

P gt 4GPaP lt 4GPa

Γ-Γ

10

8

6

4

2

0 10 20

0 10 20

30 40 50 60

Pressure (GPa)

Band

gap

ener

gy (e

V)

17

16

15

14

(a)

R-RX-XUVBWX-X

M-MΓ-MΓ-RΓ-Γ

0 10 20 30 40 50 60 70

Pressure (GPa)

(b)


3reproduced




3[42]










3 SbNMg

3 and



3and BiNMg



3andAsNMg







SbNMg3Indirect band

gap 148

BiNMg3Indirect band

gap 142


3


3to

PNMg3


3 SbNSr

3 and BiNSr





3and BiNSr


SbNBa3and BiNBa



3and








[39] 109 [39]


AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]



3(A = As Sb and Bi)


3 SbNSr

3 and BiNSr




3(A = As Sb


3 SbNSr

3



3is



3and BiNBa




3and BiNBa

3 respectively


3and BiNBa

3materials (while


3and SbNBa

3in cubic




3(A is a metal


3









Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of



minus10

minus30

minus50

minus70

10

30

50

70

90

110

130

Ener

gy (e

V)

(a)


(b)





1 14 + Δ

2 120575)

plusmn(34 + Δ1 34 + Δ

2 120575)


2 12 minus 120575)

plusmn(34 + Δ1 34 + Δ

2 12 minus 120575)

Ca (2) plusmn(1205741 12 minus 120574

2 14) plusmn(12 minus 120574

1 minus1205742 14)

N 12 0 00 12 0

12 0 120 12 12


1 12 minus 120582

2 34)


3and BiNCa




3and BiNCa

3


3and BiNCa




3and SbNMg






3and SbNMg

3antiper-





3and SbNMg



3possessing






SbNCa3 SbNCa3

SbNCa3

BiNCa3

BiNCa3

BiNCa3

BiNCa3

EF

EF

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V)

mBJ

SbNCa3

mBJ EV GGA

GGA GGA

EV GGA

LDA LDA

001020304050607080

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V) 00

1020304050607080



minus5

minus15

minus10

0

5

10

E(e

V)

Γ X M Γ R X

EF

(a)

Γ X M Γ R X

(b)




Γ-ΓX-X

R-RM-M

P gt 4GPaP lt 4GPa

Γ-Γ

10

8

6

4

2

0 10 20

0 10 20

30 40 50 60

Pressure (GPa)

Band

gap

ener

gy (e

V)

17

16

15

14

(a)

R-RX-XUVBWX-X

M-MΓ-MΓ-RΓ-Γ

0 10 20 30 40 50 60 70

Pressure (GPa)

(b)


3reproduced




3[42]










3 SbNMg

3 and



3and BiNMg



3andAsNMg







SbNMg3Indirect band

gap 148

BiNMg3Indirect band

gap 142


3


3to

PNMg3


3 SbNSr

3 and BiNSr





3and BiNSr


SbNBa3and BiNBa



3and








[39] 109 [39]


AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]



3(A = As Sb and Bi)


3 SbNSr

3 and BiNSr




3(A = As Sb


3 SbNSr

3



3is



3and BiNBa




3and BiNBa

3 respectively


3and BiNBa

3materials (while


3and SbNBa

3in cubic




3(A is a metal


3









Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of




SbNCa3 SbNCa3

SbNCa3

BiNCa3

BiNCa3

BiNCa3

BiNCa3

EF

EF

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V)

mBJ

SbNCa3

mBJ EV GGA

GGA GGA

EV GGA

LDA LDA

001020304050607080

minus10

minus20

minus30

minus40

minus50

minus60

minus70

minus80

minus90

minus140

minus130

minus120

minus110

minus100

Ener

gy (e

V) 00

1020304050607080



minus5

minus15

minus10

0

5

10

E(e

V)

Γ X M Γ R X

EF

(a)

Γ X M Γ R X

(b)




Γ-ΓX-X

R-RM-M

P gt 4GPaP lt 4GPa

Γ-Γ

10

8

6

4

2

0 10 20

0 10 20

30 40 50 60

Pressure (GPa)

Band

gap

ener

gy (e

V)

17

16

15

14

(a)

R-RX-XUVBWX-X

M-MΓ-MΓ-RΓ-Γ

0 10 20 30 40 50 60 70

Pressure (GPa)

(b)


3reproduced




3[42]










3 SbNMg

3 and



3and BiNMg



3andAsNMg







SbNMg3Indirect band

gap 148

BiNMg3Indirect band

gap 142


3


3to

PNMg3


3 SbNSr

3 and BiNSr





3and BiNSr


SbNBa3and BiNBa



3and








[39] 109 [39]


AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]



3(A = As Sb and Bi)


3 SbNSr

3 and BiNSr




3(A = As Sb


3 SbNSr

3



3is



3and BiNBa




3and BiNBa

3 respectively


3and BiNBa

3materials (while


3and SbNBa

3in cubic




3(A is a metal


3









Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of


Γ-ΓX-X

R-RM-M

P gt 4GPaP lt 4GPa

Γ-Γ

10

8

6

4

2

0 10 20

0 10 20

30 40 50 60

Pressure (GPa)

Band

gap

ener

gy (e

V)

17

16

15

14

(a)

R-RX-XUVBWX-X

M-MΓ-MΓ-RΓ-Γ

0 10 20 30 40 50 60 70

Pressure (GPa)

(b)


3reproduced




3[42]










3 SbNMg

3 and



3and BiNMg



3andAsNMg







SbNMg3Indirect band

gap 148

BiNMg3Indirect band

gap 142


3


3to

PNMg3


3 SbNSr

3 and BiNSr





3and BiNSr


SbNBa3and BiNBa



3and








[39] 109 [39]


AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]



3(A = As Sb and Bi)


3 SbNSr

3 and BiNSr




3(A = As Sb


3 SbNSr

3



3is



3and BiNBa




3and BiNBa

3 respectively


3and BiNBa

3materials (while


3and SbNBa

3in cubic




3(A is a metal


3









Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of






[39] 109 [39]


AsNMg3Semiconductor

[40]1332 [17 41]1455 [42] 241 [44]

SbNMg3Semiconductor

[40]0623 [41] 0866 [16]

0726 [17] 148 [44]

PNMg3 26 [44]BiNMg3 142 [44]

SbNSr3Semiconductor

115 [46] 031 [47] 055 [32]

BiNSr3Semiconductor

089 [46] 026 [47] 036 [32]

AsNSr3 049 [47] 084 [32]

SbNBa3Semiconductor

[46]0529 [48] metallic

[50]

BiNBa3Semiconductor

[46]0529 [48] metallic

[50]



3(A = As Sb and Bi)


3 SbNSr

3 and BiNSr




3(A = As Sb


3 SbNSr

3



3is



3and BiNBa




3and BiNBa

3 respectively


3and BiNBa

3materials (while


3and SbNBa

3in cubic




3(A is a metal


3









Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of


Pressure (GPa)

Ener

gy b

and

gap

(eV

)

06

04

02

00

0 1 2 3 4 5 6 7 8

SbNBa3

(a)

Pressure (GPa)0 1 2 3 4 5 6 7 8

BiNBa3

(b)













3shows


3 ZnCMn

3 SnCMn

3



3show




3and ZnNNi

3












3as compared to





3and InNNi




InNNi3 InNCo










3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of



3M1015840C (M=Mn





3AlC Medkour et al





3 Wiendlocha et al


3and RhNCr

3materials The


3 The authors





3(X = C or


3 AlNCr

3 GaNCr

3 and SnNCr

3can be synthesized


3 GaCCr

3 and


4 Summary




References


3MN



3powders




3 BaTiO

3 PbTiO

3















3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of












3rdquo




3and RInO

3rdquo Physical











3








3GaCrdquo Physical










3Cu05Ge05N








3and BiNCa

3rdquo Computa-









3and PbNCa





3AsNrdquo



3and BiNCa







3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of



3and




3rdquo Physics









3N)E






3and BiNBa











3Cu1minus119909










3rdquo



Al003





3rdquo httparxivorg


















3M1015840CwithM=Fe















1minus119910Al yCFe









3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of





3Ti and Ti

3AlC in L1



3AlX (X = C N) Ab












3PtN antiperovskite




















Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of










Journal of

Chemistry


Advances in

Physical Chemistry



Journal of

Volume 2014














Journal of

Spectroscopy



Journal of


Quantum Chemistry






CatalystsJournal of

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Review Article Electronic Properties of Antiperovskite...

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