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ABINIT(DFT+U + boltztrap)

 ここではABINITを用いた入力ファイルとその結果を掲載していく。テスト中(under finding Eg = 0 condition)
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Ubuntu 12.04 (precise) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.7 GiB
Abinit 7.6.4
コンパイラ: gfortran
VESTA v.2.1.6
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PAW: http://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html 
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Ueff values used for the different elements in the LDA+U caluculations of Heusler compounds.
Element: Effective parameter Ueff (U-J), J=0, LDA+U (SIC), WIEN2k [1]
Ti: 1.36 eV
V: 1.34 eV
Cr: 1.59 eV
Mn: 1.69 eV
Fe: 1.80 eV
Co: 1.92 eV
Ueff = U * 0.075 (approximately 7%-8%)
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U = F0 - J : Cowan’s program
Ueff = U * 0.075 (approximately 7%-8%)

d state : F0 = 15.31 + 1.50 * (Z-21)
f state : F0 = 2.38 + 0.93 * (Z-57)

3d: J = 0.81 + 0.08 * (Z-21)
4d: J = 0.59 + 0.056 * (Z-39)
5d: J= 0.60 + 0.053 * (Z-71)

4f: J = 0.90 + 0.036 * (Z-57)
5f: J = 0.66 + 0.035 * (Z-89)

google : Atomic Coulomb exchange parameter 5d transition

Element Ueff(eV) F0 [12]
Sc 1.05 1.27
Ti 1.93 2.21
V 1.34 2.36
Cr 4.62 0.94
Mn 1.31 2.75
Fe 1.83 2.35
Co 2.22 2.68
Ni 1.61 3.21
Y 0.8 1.0
Zr 1.5 1.8
Nb 1.5 2.3
Mo 4.6 2.2
Ru 2.0 2.4
Rh 2.0 2.4
Pd 15 2.6
Ta -1.0 -0.2
Ir 1.6 2.0
Pt 0.9 2.0
[12] http://optics.unige.ch/Publications/ele88.pdf
[13] http://arxiv.org/pdf/1103.5593.pdf
--
U: Coulomb replusion parameter
J: exchange integral parameter
Fe Heusler: Ueff = 4.0 eV ( Eg = 0 case, Ueff = 2.0 eV) [2]
V Heusler: Ueff = 1.5 eV ( Eg =0 case, Ueff = 1.0 eV) [2]
Fe metal: Ueff = 6.2-6.8 eV [26]
Fe oxide: 4.8-7.4 eV [36]
GGA-EV (Eg = -0.06 eV)
mBJ = LDA+U (Fe Heusler: Ueff = 3.0 eV, V Heusler: Ueff = 1.0 eV)
change: V (unoccupied states at X), Fe(occupied and unoccupied states especially at Gamma)
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LSDA
Fe: U = 4.0 eV, J = 0.8 eV [3]
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Fe2VAl (hole dope system) [4]
0.75 mΩcm at 300 K
nh = 4.8 x 1020 cm-3
relaxation time
PBE: 0.9 x 10-14 s
B1-WC: 1.4 x 10-14 s
specific heat
experimental 1.5 ± 0.3 mJ/mol K2
PBE: 0.76 mJ/mol K2
B1-WC: 1.00 mJ/mol K2
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Fe2VAl (electron dope system) [4]
0.65 mΩcm at 300 K corresponding to a doping x = 0.03 (Fe2VAl1-xMx, M=Si, Ge)
ne = 6.0 x 1020 cm-3
relaxation time
PBE: 1.5 x 10-14 s
B1-WC: 3.4 x 10-14 s
specific heat
experimental 1.5 ± 0.3 mJ/mol K2
PBE: 0.76 mJ/mol K2
B1-WC: 1.00 mJ/mol K2
-
the doping x = 0.03 (Fe2VAl1-xMx, M=Si, Ge) [4]
B1-WC: 3.4 x 10-14 s (Eg= 0.6, 0.34, and 0.2 eV)
B1-WC: 3.2 x 10-14 s (Eg= 0 eV)
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Refrences
[1] H. C. Kandpal et al., J. Phys. D: Appl. Phys. 40 (2007) 15074-1523.: http://iopscience.iop.org/0022-3727/40/6/S01
  , H. C. Kandpal et al., Phys. Rev. B 73 (2006) 094422.: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.73.094422
[2] Dat Do et al., Phys. Rev. B 84 (2011) 125104.: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.84.125104
[3] V. N. Antonov et al., Phys. Rev. B 77 (2008) 134444.: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.77.134444
[4] D. I. Bilc et al., Phys. Rev. B 83 (2011) 205204.: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.205204
[26] V. I. Anisimov and O. Gunnarson, Phys. Rev. B 43 (1991) 7570.: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.44.943
[36] G. K. H. Madsen and P. Novak, Europhys. Lett. 69 (2005) 777.: http://iopscience.iop.org/0295-5075/69/5/777
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■ Fe2VAl (Seebeck Coefficient calculation)

□ Fe2VAl.files
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Fe2VAl.in
Fe2VAl.out
Fe2VAli
Fe2VAlo
Fe2VAltmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
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□ Fe2VAl.in
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#Crystal strucuture data
#Ci2cell
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

#SCF calculation data
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 20.

nsppol 2

toldfe 1.0d-6

occopt 3
tsmear 0.002

# DFT+U
usepawu   2 #1:FLL, 2:AMF(for metal and ...)
lpawu   2 2 -1
upawu  0.073 0.037 0.000 eV
jpawu  0.014 0.007 0.000 eV
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□ Fe2VAl_DOS.files
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Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
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□ Fe2VAl_DOS.in
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# DOS INPUT
iscf -2 #DOS calculation
prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS
#prtdosm
pawprtdos 0 #0:TDOS, 3:PDOS
nband 30
tolwfr 1.0e-10
dosdeltae 0.00100 #Ha
#enunit 1

# SCF Calculation data
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# change ngkpt 4 4 4 -> 8 8 8
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 20.

nsppol 2

# DFT+U
usepawu   2 #1:FLL, 2:AMF(for metal and ...)
lpawu   2 2 -1
upawu  0.073 0.037 0.000 eV
jpawu  0.014 0.007 0.000 eV

#toldfe 1.0d-6
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□ Fe2VAl_boltztrap.files
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Fe2VAl_boltztrap.in
Fe2VAl_boltztrap.out
Fe2VAlo
Fe2VAl_boltztrapo
Fe2VAl_boltztraptmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
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□ Fe2VAl_boltztrap.in
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# boltztrap INPUT
iscf -2 #DOS calculation
prtbltztrp 1 # Print out input file for boltztrap
nband 30
tolwfr 1.0e-10
enunit 1

# SCF Calculation data
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# change ngkpt 4 4 4 -> 8 8 8 for DOS case
# change ngkpt 4 4 4 -> 9 9 9 for boltztrap case
ngkpt 9 9 9
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 20.

nsppol 2

# DFT+U
usepawu   2 #1:FLL, 2:AMF(for metal and ...)
lpawu   2 2 -1
upawu  0.073 0.037 0.000 eV
jpawu  0.014 0.007 0.000 eV

#toldfe 1.0d-6
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□ boltztrap
Fe2VAl_boltztrapo_BLZTRP.struct
Fe2VAl_boltztrapo_BLZTRP.intrans
Fe2VAl_boltztrapo_BLZTRP.energy
Fe2VAl_boltztrapo_BLZTRP.def

Fe2VAl_boltztrapo_BLZTRP.intrans
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GENE                      # Format of input: generic format, with Symmetries
0 0 0 0.0                 # iskip (not presently used) idebug setgap shiftgap
0.740 0.1 0.1 48.0000  # Fermilevel (Ry), energy grid spacing, energy span around Fermilevel, number of electrons
CALC                      # CALC (calculate expansion coeff), NOCALC read from file
3                         # lpfac, number of latt-points per k-point
BOLTZ                     # run mode (only BOLTZ is supported)
.15                       # (efcut) energy range of chemical potential
1200. 50.                  # Tmax, temperature grid spacing
-1                        # energyrange of bands given individual DOS output sig_xxx and dos_xxx (xxx is band number)
HISTO                     # DOS calculation method. Other possibility is TETRA
14.0 2.0 0.740 300       #t-model. tauref(Reference lifetime (femtoseconds)), tauexp(scattering parameter "r": 0 -> acoustic phonons, 2 -> ionized impurities), taurefen(Ry), taureftemp(K)
2                         # Number of doping levels coefficients will be output for
4.8E20 -4.8E20        # Values of doping levels (in carriers / cm^3
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'/home/abinit/boltztrap-1.2.5/src/x_trans' BoltzTraP
'/home/abinit/boltztrap-1.2.5/src/x_trans' BoltzTraP -up
'/home/abinit/boltztrap-1.2.5/src/x_trans' BoltzTraP -dn


□ gnuplot (Seebeck coefficient)
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gnuplot
plot '/home/abinit/boltztrap-1.2.5/tests/Fe2VAl/Fe2VAl.trace'  using 2:($5*1000000) w p ps 0.2 pt 7 t "Fe2VAl PAW(JTH)"
set xlabel "{/Arial Temperature,{/Arial-Italic K}}"
set ylabel "{/Arial Seebeck Coefficient,{/Arial-Italic S ({/Symbol m}V / K)}}"
set yrange[-15:15]
set termoption enhanced
replot
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