Theory-VASP and simple tight binding

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Presentation transcript:

Theory-VASP and simple tight binding 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) k.p method. matching to “band gaps” at certain k-points

GaAs Comparison Elabsy, Physica B 405 (2010) 3709–3713 pressure coupled psuedo-potential.

InSb Comparison Gang Zhu, Semicond. Sci. Technol. 23 025009 (2008) emperical psuedo potential

InSb Comparison Mohammad, J Mater Sci 43:2935–2946 (2008) WIEN2k. augmented plain wave and local orbital

ZnSe Comparison Cui, Journal of Alloys and Compounds 472 (2009) 294–298 plane wave, US and GGA

ZnTe Comparison Khenata,Computational Materials Science 38 29–38 (2006) WIEN2k, augmented plane wave with local orbitals

Compound Properties currently all calculated with LDA

Tight Binding according to Harris Tight Binding according to Harris. Electronic Structure and the Properties of Solids, Harris 1980 Tight Binding on the LEFT VASP USING LDA ON THE RIGHT

Tight Binding according to Harris Tight Binding according to Harris. Electronic Structure and the Properties of Solids, Harris 1980 Tight Binding on the LEFT VASP USING LDA ON THE RIGHT

Tight Binding according to Harris Tight Binding according to Harris. Electronic Structure and the Properties of Solids, Harris 1980 Tight Binding on the LEFT VASP USING LDA ON THE RIGHT

Tight Binding according to Harris Tight Binding according to Harris. Electronic Structure and the Properties of Solids, Harris 1980 Tight Binding on the LEFT VASP USING LDA ON THE RIGHT

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