Theory-FCC Zinc-Blende Equations of State

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Presentation transcript:

Theory-FCC Zinc-Blende Equations of State Electron poor materials research group Group meeting Sept. 30, 2010 Theory-FCC Zinc-Blende Equations of State

Procedure all 20 cycles take from 3-6 minutes 20 Volume cycles each volume cycle contains 3 VASP runs 2 relaxation runs (back to back) and then a static run to get accurate energy values all 20 cycles take from 3-6 minutes Values for the minimum volume V0, bulk modulus K0, minimum energy E0, and derivative of the bulk modulus K0p are then calculated from a 3rd order Birch-Murnaghan fit to the 20 volume and free energy points obtained from the 20 Volume cycles.

INCAR_relax System = InSb NSW = 5 | number of ionic steps ISIF = 4 | ISIF=4 relax cellshape and ions. NOT volume IBRION = 1 | ionic relaxation algorithm EDIFF = 1E-4 | break condition for elec. SCF loop EDIFFG = -1E-3 | break condition for ionic relaxation loop MAXMIX = 80 | keep dielectric function between ionic movements NELMIN = 8 | minimum number of electronic steps NFREE = 15 | number of degrees of freedom (don't go above 20) #RECOMMENDED MINIMUM SETUP GGA=CA #xchange-correlation VOSKOWN=0 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION, sets fft grid ENCUT = 150 #energy cutoff, commented to use enmax in potcar LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #0 means use gaussian smearing

INCAR_static System = InSb #ISTART = 0 # startjob: no WAVECAR file #ICHARGE = 2 # charge: from atoms #INIWAV = 1 # random initialization for wf. NELM = 40 # maximum of 40 electronic steps NELMIN = 2 # minimum of 2 steps NELMDL = -5 # no update of charge for 3 steps EDIFF = 1E-4 # accuracy for electronic minimization #RECOMMENDED MINIMUM SETUP GGA=CA #xchange-correlation VOSKOWN=0 #=1 if GGA=91; else = 0 PREC = NORMAL #PRECISION, sets fft grid ENCUT = 150 #energy cutoff, commented to use enmax in potcar LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = -5 #-5 means use tetrahedral with blochl

InSb Experimental Volume: 67.97 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV) -8.288 -7.048 -8.205 -7.002 V0 (Ang^3) 66.58 72.26 67.73 73.2 K0 (GPa) 46.42 37.6 46.53 37.99 K0p 2.849 4.559 4.717 4.617

GaSb Experimental Volume: 56.63 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV) -8.737 -7.486 -8.676 -7.435 V0 (Ang^3) 55.07 59.35 55.80 60.12 K0 (GPa) 56.14 45.28 56.02 45.48 K0p 4.773 4.879 4.791 4.852

ZnTe Experimental Volume: 56.83 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV) -6.489 -5.243 -6.465 -5.233 V0 (Ang^3) 54.20 59.16 54.05 58.94 K0 (GPa) 55.37 43.44 54.92 44.24 K0p 4.732 4.555 4.568 4.422

ZnSe Experimental Volume: 45.98 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV) -7.395 -6.092 -7.362 -6.081 V0 (Ang^3) 43.39 47.20 43.35 47.16 K0 (GPa) 71.75 58.03 71.36 57.31 K0p 4.597 4.467 4.561 4.456