Theory-VASP and simple tight binding - ppt download

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GaAs Comparison Cardona, Phys. Rev. B 38, 1806–1827 (1988)
Electron poor materials research group. Group meeting Sept. 08, Theory-VASP and simple tight binding.
k.p method. matching to band gaps at certain k-points.
pressure coupled psuedo-potential.
emperical psuedo potential.
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. Electronic Structure and the Properties of Solids, Harris Tight Binding on the LEFT. VASP USING LDA ON THE RIGHT.