Electron poor materials research group

Group meeting Jan 27, 2011

Theory- CaAs Hexagonal hybrid Structures; Equations of State. Bandstructures and atomic parameters.

Procedure

• The CaAs crystal has elements replaced within it’s structure to make hybrid structures.– For instance in MgSb all Zn’s in the ZnSb structure have been replaced

by Mg.

• Structure is minimized via EOS.• Bandstructures are calculated• Bader analysis is performed.

MgSb (CaAs hybrid) EOS

E0 = -36.4810497791440 V0 = 329.199300935605 K0 = 43.7301698290606K0p = 4.26940986498231 FIT= 2.974874053E-012

Bandstructures CaAs - MgSb_h

gap: metal

MgSb (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.5647 0.0000 0.0000 0.5446 1.0246 8.8991 2 6.4118 2.2211 0.0000 0.5446 1.0246 8.8991 3 2.5647 4.4423 0.0000 0.5446 1.0246 8.8991 4 5.1295 0.0000 3.2105 0.5446 1.0246 8.8984 5 5.1295 4.4423 3.2105 0.5446 1.0246 8.8984 6 1.2824 2.2211 3.2105 0.5445 1.0246 8.8984 7 0.0000 0.0000 1.6052 6.4554 1.5755 45.9677 8 0.0000 0.0000 4.8157 6.4554 1.5755 45.9677 9 0.0000 4.4423 1.6052 6.4772 1.5755 46.2052 10 0.0000 4.4423 4.8157 6.4337 1.5755 45.7304 11 3.8471 2.2211 4.8157 6.4337 1.5755 45.7305 12 3.8471 2.2211 1.6052 6.4772 1.5755 46.2051 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 42.0000

Charge Transfer: 1.4554

MgAs (CaAs hybrid) EOS

E0 = -42.4202320965093 V0 = 256.480822813591 K0 = 58.6307608321754 K0p = 4.74461719787865 FIT= 2.934799957E-011

Bandstructures CaAs - MgAs_h

gap: metal

MgAs (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.3883 0.0000 0.0000 0.4638 0.9779 7.3553 2 5.9706 2.0683 0.0000 0.4638 0.9779 7.3553 3 2.3883 4.1366 0.0000 0.4639 0.9779 7.3564 4 4.7765 0.0000 2.8846 0.4639 0.9779 7.3564 5 4.7765 4.1366 2.8846 0.4639 0.9779 7.3564 6 1.1941 2.0683 2.8846 0.4638 0.9779 7.3553 7 0.0000 0.0000 1.4423 6.5362 1.4080 35.3912 8 0.0000 0.0000 4.3269 6.5361 1.4080 35.3910 9 0.0000 4.1366 1.4423 6.5362 1.4080 35.3913 10 0.0000 4.1366 4.3269 6.5362 1.4080 35.3909 11 3.5824 2.0683 4.3269 6.5361 1.4080 35.3909 12 3.5824 2.0683 1.4423 6.5361 1.4080 35.3906 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 42.0000

Charge Transfer: 1.5362

ZnAs (CaAs hybrid) EOS

E0 = -34.6214443662102 V0 = 234.501216569079 K0 = 64.6163755102725 K0p = 6.08931822125233 FIT = 4.85451090882E-011

Bandstructures CaAs - ZnAs_h

gap: metal

ZnAs (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.2802 0.0000 0.0000 11.5179 1.1924 15.5171 2 5.7046 1.9747 0.0000 11.5179 1.1924 15.5171 3 2.2823 3.9530 0.0000 11.5175 1.1941 15.5153 4 4.5648 0.0000 2.8899 11.5178 1.1921 15.5167 5 4.5623 3.9533 2.8899 11.5178 1.1921 15.5167 6 1.1399 1.9744 2.8899 11.5176 1.1942 15.5161 7 0.0000 0.0000 1.4448 5.4866 1.4078 23.5745 8 0.0000 0.0000 4.3349 5.4788 1.4078 23.5247 9 0.0000 3.9518 1.4450 5.4744 1.4078 23.5251 10 0.0000 3.9518 4.3347 5.4895 1.4078 23.6264 11 3.4223 1.9759 4.3347 5.4895 1.4078 23.6265 12 3.4223 1.9759 1.4450 5.4744 1.4078 23.5250 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 102.0000

Charge Transfer: 0.4821

ZnSb (CaAs hybrid) EOS

E0 = -30.7943281497389 V0 = 290.754638985455 K0 = 49.1997193569973 K0p = 5.54505882676240 FIT = 4.6467748883E-010

Bandstructures CaAs - ZnAs_h

gap: metal

ZnAs (CaAs hybrid) bader.# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.4090 0.0000 0.0000 11.5528 1.2782 19.3231 2 6.0252 2.0863 0.0000 11.5528 1.2782 19.3231 3 2.4103 4.1748 0.0000 11.5529 1.2793 19.3246 4 4.8190 0.0000 3.2116 11.5528 1.2786 19.3238 5 4.8203 4.1734 3.2116 11.5528 1.2786 19.3238 6 1.2054 2.0878 3.2116 11.5527 1.2786 19.3234 7 0.0000 0.0000 1.6062 5.4397 1.5204 29.0626 8 0.0000 0.0000 4.8170 5.4547 1.5218 29.2078 9 0.0000 4.1741 1.6055 5.4479 1.5219 29.1427 10 0.0000 4.1741 4.8177 5.4465 1.5219 29.1286 11 3.6149 2.0870 4.8177 5.4547 1.5219 29.2081 12 3.6149 2.0870 1.6055 5.4398 1.5219 29.0632 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 102.0000

Charge Transfer: 0.4472