1. Theory-VASP and simple tight binding
Electron poor materials research group
Group meeting Sept. 08, 2010
Theory-VASP and simple tight binding

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

3. GaAs Comparison Richard, PHYSICAL REVIEW B 70, 235204 (2004)
k.p method. matching to “band gaps” at certain k-points

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

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

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

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

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

9. Compound Properties currently all calculated with LDA

10. 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

11. 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

12. 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

13. 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