Electron poor materials research group

transcript

Group meeting Sept. 08, 2010

Theory-VASP and simple tight binding

GaAs Comparison

Cardona, Phys. Rev. B 38, 1806–1827 (1988)

GaAs ComparisonRichard, PHYSICAL REVIEW B 70, 235204 (2004)

GaAs Comparison

Elabsy, Physica B 405 (2010) 3709–3713

InSb ComparisonGang Zhu, Semicond. Sci. Technol. 23 025009 (2008)

InSb Comparison

Mohammad, J Mater Sci 43:2935–2946 (2008)

ZnSe ComparisonCui, Journal of Alloys and Compounds 472 (2009) 294–298

ZnTe ComparisonKhenata,Computational Materials Science 38 29–38 (2006)

Compound Propertiescurrently all calculated with LDA

ZnSb ZnAs Mg3Sb2 Li2Sb InSb GaSb ZnTe ZnSe

Eg 0.0801 i 0.3494 i 0.1672 i metal metal (0.17d ~1) 0.2439 d (0.68d ~1)1.313 d (2.82 ~2) 1.296 d (2.8 ~3)

a 6.097 (6.202) 5.679 (5.576) 4.499 (4.568) 7.736 (7.946) 4.581 (4.581) 4.266 (4.310) 4.315 (4.315) 4.021 (4.021)b 7.584 (7.742) 7.277 (7.123) 4.499 (4.568) 7.736 (7.946) 4.581 (4.581) 4.266 (4.310) 4.315 (4.315) 4.021 (4.021)c 7.984 (8.100) 7.559 (7.433) 7.116 (7.229) 6.355 (6.527) 4.581 (4.581) 4.266 (4.310) 4.315 (4.315) 4.021 (4.021)

α 90 (90) 90 (90) 90 (90) 90 (90) 60 (60) 60 (60) 60 (60) 60 (60)β 90 (90) 90 (90) 90 (90) 90 (90) 60 (60) 60 (60) 60 (60) 60 (60)γ 90 (90) 90 (90) 120 (120) 120 (120) 60 (60) 60 (60) 60 (60) 60 (60)

vol 369.2 (388.9) 312.4 (295.3) 124.7 (130.6) 329.4 (356.9) 67.97 (67.97) 54.9 (56.63) 56.83 (56.83) 45.98 (45.98)

~1 Introduction to Solid State Physics 8th Ed., Kittel (2005)~2 Khenata, Computational Materials Science 38 (2006) 29–38~3 Cui, Journal of Alloys and Compounds 472 (2009) 294–298

Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980

VASP USING LDA ON THE RIGHTTight Binding on the LEFT

Electron poor materials research group

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