electron poor materials research group
DESCRIPTION
Electron poor materials research group. Group meeting Sept. 08, 2010 Theory-VASP and simple tight binding. GaAs Comparison. Cardona, Phys. Rev. B 38, 1806–1827 (1988). GaAs Comparison. Richard, PHYSICAL REVIEW B 70, 235204 (2004). GaAs Comparison. Elabsy, Physica B 405 (2010) 3709–3713. - PowerPoint PPT PresentationTRANSCRIPT
Electron poor materials research group
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
Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT
Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT
Tight Binding according to Harris.Electronic Structure and the Properties of Solids, Harris 1980
VASP USING LDA ON THE RIGHTTight Binding on the LEFT