Electron poor materials research group
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Electron poor materials research group
Group meeting Sept. 08, 2010
Theory-VASP and simple tight binding
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GaAs Comparison
Cardona, Phys. Rev. B 38, 1806–1827 (1988)
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GaAs ComparisonRichard, PHYSICAL REVIEW B 70, 235204 (2004)
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GaAs Comparison
Elabsy, Physica B 405 (2010) 3709–3713
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InSb ComparisonGang Zhu, Semicond. Sci. Technol. 23 025009 (2008)
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InSb Comparison
Mohammad, J Mater Sci 43:2935–2946 (2008)
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ZnSe ComparisonCui, Journal of Alloys and Compounds 472 (2009) 294–298
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ZnTe ComparisonKhenata,Computational Materials Science 38 29–38 (2006)
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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
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Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT
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Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT
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Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT
![Page 13: Electron poor materials research group](https://reader036.fdocuments.us/reader036/viewer/2022062321/5681389e550346895da057b0/html5/thumbnails/13.jpg)
Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT