Theory- ZnSb, ZnAs, Mg3Sb2 and Li2Sb Equations of State

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Theory- ZnSb, ZnAs, Mg3Sb2 and Li2Sb Equations of State Electron poor materials research group Group meeting Oct. 7, 2010 Theory- ZnSb, ZnAs, Mg3Sb2 and Li2Sb Equations of State

Procedure Binary search of minimum pressure 6-8 cycles each volume cycle contains 3 VASP runs 2 relaxation runs (back to back) and then a static run to get accurate energy values 6-8 cycles take 30min-24hours each run is done in parallel on 3 cores. Only PAW_GGA was calculated as of now 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 volume and free energy points obtained from the 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

ZnSb Experimental Volume: 388.93 Run Time: ~ 22 Hours PAW-GGA E0 (eV) Simulation time: ~22 hours PAW-GGA E0 (eV) -42.83 V0 (Ang^3) 403.65 K0 (GPa) 48.55 K0p 5.63 Run Time: ~ 22 Hours

ZnAs Experimental Volume: 312.38 Run Time: ~ 20 Hours PAW-GGA E0 (eV) Simulation time: ~22 hours PAW-GGA E0 (eV) -48.64 V0 (Ang^3) 322.75 K0 (GPa) 62.79 K0p 4.43 Run Time: ~ 20 Hours

Mg3Sb2 Experimental Volume: 130.64 Run Time: ~ 16 Minutes PAW-GGA Simulation time: ~22 hours PAW-GGA E0 (eV) -14.90 V0 (Ang^3) 133.09 K0 (GPa) 42.14 K0p 5.27 Run Time: ~ 16 Minutes

Li2Sb Experimental Volume: 356.90 Run Time: ~ 2.5 hours PAW-GGA Simulation time: ~22 hours PAW-GGA E0 (eV) -58.45 V0 (Ang^3) 356.48 K0 (GPa) 39.33 K0p 42.5 Run Time: ~ 2.5 hours