Electron poor materials research group

1. Electron poor materials research group Group meeting Sept. 08, 2010 Theory-InSb Spin-Orbit Coupling, GaAs EvsV

2. InSb spin-orbit coupled band structures • 5 psuedo potentials • LDA • GGA • PAW Phys. Rev. B 59, 1758 (1999). • PAW-GGA • PAW-PBE • 4 exchange-correlations • 91 Perdew-Wang 91 • CA Ceperly- Alder • PE Perdew-Burke-Ernzerhof • RP revised Perdew-Burke-Ernzerhof

3. LDA Note: VASP manual states that spin-orbit coupling is only for PAW potentials. These runs may be total garbage :P

4. GGA Note: VASP manual states that spin-orbit coupling is only for PAW potentials. These runs may be total garbage :P

5. PAW

6. PAW-GGA

7. PAW-PBE

8. Relaxation Runs GaAs Experimental value of volume: 45.17 Å3 COPY OF INCAR FILE System = GaAs relaxsetup.sh NSW = 250 | number of ionic steps ISIF = 3 | (ISIF=2 Relax ions only) IBRION = 2 | use CG algortithm EDIFF = 1E-7 | break condition for elec. SCF loop EDIFFG = -1E-6 | break condition for ionic relaxation loop #RECOMMENDED MINIMUM SETUP GGA=91 #xchange-correlation VOSKNOWN=1 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION ENCUT = 300 #Energy cutoff value LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL ISMEAR = 0 #USE GAUSSIAN SMEARING Volume in Å3

9. Energy as a function of Volume of the Primitive Unit cell of GaAs Example of INCAR file System = GaAs relaxsetup.sh NSW = 250 | # of Ionic steps ISIF = 2 | (ISIF=2 Relax ions only) IBRION = 2 | use CG algortithm EDIFF = 1E-7 | break condition for elec. SCF loop EDIFFG = -1E-6 | break condition for ionic relaxation loop #RECOMMENDED MINIMUM SETUP GGA=91 #xchange-correlation VOSKNOWN=1 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION ENCUT = 300 #Energy cutoff value LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL ISMEAR = 0 #USE GAUSSIAN SMEARING

10. LDA E/V

11. LDA E/V

12. GGA E/V

13. GGA E/V

14. PAW E/V

15. PAW E/V