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materials-chel.yaml
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# Materials parameters for the Empirical Pseudopotential Method.
# All the parameters are from: Chelikowsky, J. R. & Cohen, M. L. Nonlocal pseudopotential calculations for the electronic structure of eleven diamond
# and zinc-blende semiconductors. Phys. Rev. B 14, 556–582 (1976).
---
materials:
- name: Silicon
symbol: Si
lattice-constant: 5.43
pseudo-potential-parameters:
V3S: -0.257
V4S: 0.0
V8S: -0.040
V11S: 0.033
V3A: 0.0
V4A: 0.0
V8A: 0.0
V11A: 0.0
non-local-parameters:
alpha_0_cation: 0.55
beta_0_cation: 0.32
A2_cation: 0.0
alpha_0_anion: 0.55
beta_0_anion: 0.32
A2_anion: 0.0
R0_cation: 1.06
R2_cation: 0.0
R0_anion: 1.06
R2_anion: 0.0
well_type: "square"
- name: Germanium
symbol: Ge
lattice-constant: 5.65
pseudo-potential-parameters:
V3S: -0.221
V4S: -0.160
V8S: 0.019
V11S: 0.056
V3A: 0.0
V4A: 0.0
V8A: 0.0
V11A: 0.0
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.0
A2_cation: 0.275
alpha_0_anion: 0.0
beta_0_anion: 0.0
A2_anion: 0.275
R0_cation: 0.0
R2_cation: 1.22
R0_anion: 0.0
R2_anion: 1.22
well_type: "gaussian"
- name: Tin
symbol: Sn
lattice-constant: 6.49
pseudo-potential-parameters:
V3S: -0.190
V4S: -0.144
V8S: -0.008
V11S: 0.040
V3A: 0.0
V4A: 0.0
V8A: 0.0
V11A: 0.0
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.40
A2_cation: 0.70
alpha_0_anion: 0.0
beta_0_anion: 0.40
A2_anion: 0.70
R0_cation: 1.06
R2_cation: 1.41
R0_anion: 1.06
R2_anion: 1.41
well_type: "square"
- name: GalliumPhosphide
symbol: GaP
lattice-constant: 5.45
pseudo-potential-parameters:
V3S: -0.230
V4S: 0.0
V8S: 0.020
V11S: 0.057
V3A: 0.100
V4A: 0.070
V8A: 0.000
V11A: 0.025
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.30
A2_cation: 0.40
alpha_0_anion: 0.32
beta_0_anion: 0.05
A2_anion: 0.045
R0_cation: 1.27
R2_cation: 1.180
R0_anion: 1.06
R2_anion: 1.180
well_type: "square"
- name: GalliumArsenide
symbol: GaAs
lattice-constant: 5.65
pseudo-potential-parameters:
V3S: -0.214
V4S: -0.157
V8S: 0.014
V11S: 0.067
V3A: 0.055
V4A: 0.038
V8A: 0.008
V11A: 0.001
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.0
A2_cation: 0.125
alpha_0_anion: 0.0
beta_0_anion: 0.0
A2_anion: 0.625
R0_cation: 1.27
R2_cation: 1.223
R0_anion: 1.06
R2_anion: 1.223
well_type: "gaussian"
- name: IndiumPhosphide
symbol: InP
lattice-constant: 5.86
pseudo-potential-parameters:
V3S: -0.235
V4S: 0.0176
V8S: 0.000
V11S: 0.053
V3A: 0.080
V4A: 0.060
V8A: 0.0033
V11A: 0.030
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.25
A2_cation: 0.55
alpha_0_anion: 0.30
beta_0_anion: 0.05
A2_anion: 0.35
R0_cation: 1.27
R2_cation: 1.269
R0_anion: 1.06
R2_anion: 1.269
well_type: "square"
- name: IndiumArsenide
symbol: InAs
lattice-constant: 6.05
pseudo-potential-parameters:
V3S: -0.230
V4S: -0.172
V8S: 0.000
V11S: 0.045
V3A: 0.055
V4A: 0.045
V8A: 0.020
V11A: 0.010
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.35
A2_cation: 0.50
alpha_0_anion: 0.0
beta_0_anion: 0.25
A2_anion: 1.0
R0_cation: 1.27
R2_cation: 1.310
R0_anion: 1.06
R2_anion: 1.310
well_type: "square"
- name: IndiumAntimonide
symbol: InSb
lattice-constant: 6.47
pseudo-potential-parameters:
V3S: -0.200
V4S: -0.153
V8S: 0.010
V11S: 0.044
V3A: 0.044
V4A: 0.030
V8A: 0.017
V11A: 0.015
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.45
A2_cation: 0.55
alpha_0_anion: 0.0
beta_0_anion: 0.48
A2_anion: 0.70
R0_cation: 1.27
R2_cation: 1.40
R0_anion: 1.06
R2_anion: 1.40
well_type: "square"
- name: ZincSelenide
symbol: ZnSe
lattice-constant: 5.65
pseudo-potential-parameters:
V3S: -0.218
V4S: -0.155
V8S: 0.029
V11S: 0.064
V3A: 0.139
V4A: 0.062
V8A: 0.023
V11A: 0.016
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.0
A2_cation: -0.125
alpha_0_anion: 0.0
beta_0_anion: 0.0
A2_anion: 0.925
R0_cation: 0.0
R2_cation: 1.223
R0_anion: 0.0
R2_anion: 1.223
well_type: "gaussian"
- name: CadmiumTelluride
symbol: CdTe
lattice-constant: 6.48
pseudo-potential-parameters:
V3S: -0.220
V4S: -0.165
V8S: 0.00
V11S: 0.062
V3A: 0.060
V4A: 0.050
V8A: 0.029
V11A: 0.025
non-local-parameters:
alpha_0_cation: 0.0
beta_0_cation: 0.4
A2_cation: 0.00
alpha_0_anion: 1.37
beta_0_anion: 0.4
A2_anion: 2.0
R0_cation: 1.37
R2_cation: 1.40
R2_anion: 1.223
R0_anion: 1.40
well_type: "square"
# - name: AluminiumAntimonide
# symbol: AlSb
# lattice-constant: 6.13
# pseudo-potential-parameters:
# V3S: -0.21
# V8S: 0.02
# V11S: 0.06
# V3A: 0.06
# V4A: 0.04
# V11A: 0.02
# - name: AlAs
# symbol: AluminiumArsenide
# lattice-constant: 5.6605
# pseudo-potential-parameters:
# V3S: -0.221
# V8S: 0.025
# V11S: 0.07
# V3A: 0.08
# V4A: 0.05
# V11A: -0.04