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Electron poor materials research group

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

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Electron poor materials research group

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  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

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