diff --git a/python/EPM/ParametersMat.py b/python/EPM/ParametersMat.py new file mode 100644 index 0000000..7cf99c6 --- /dev/null +++ b/python/EPM/ParametersMat.py @@ -0,0 +1,146 @@ +# EPM PARAMETERS FILE + +from dataclasses import dataclass + +@dataclass +class MaterialParameterEPM: + name: str + lattice_constant: float + symbol: str + V3S: float + V3S: float + V8S: float + V11S: float + V3A: float + V4A: float + V11A: float + +# Define the parameters for the materials (Silicon, etc.) + +Si = MaterialParameterEPM( + name="Silicon", + symbol="Si", + lattice_constant=5.43, + V3S=-0.2241, + V8S=0.0551, + V11S=0.0724, + V3A=0.0, + V4A=0.0, + V11A=0.0, +) + +Ge = MaterialParameterEPM( + name="Germanium", + symbol="Ge", + lattice_constant=5.66, + V3S=-0.23, + V8S=0.01, + V11S=0.06, + V3A=0.0, + V4A=0.0, + V11A=0.0, +) + +Sn = MaterialParameterEPM( + name="Tin", + symbol="Sn", + lattice_constant=6.49, + V3S=-0.20, + V8S=0.00, + V11S=0.04, + V3A=0.0, + V4A=0.0, + V11A=0.0, +) + +GaP = MaterialParameterEPM( + name="GalliumPhosphide", + symbol="GaP", + lattice_constant=5.44, + V3S=-0.22, + V8S=0.03, + V11S=0.07, + V3A=0.12, + V4A=0.07, + V11A=0.02, +) + +GaAs = MaterialParameterEPM( + name="GalliumArsenide", + symbol="GaAs", + lattice_constant=5.64, + V3S=-0.23, + V8S=0.01, + V11S=0.06, + V3A=0.07, + V4A=0.05, + V11A=0.01, +) + +AlSb = MaterialParameterEPM( + name="AluminiumAntimonide", + symbol="AlSb", + lattice_constant=6.13, + V3S=-0.21, + V8S=0.02, + V11S=0.06, + V3A=0.06, + V4A=0.04, + V11A=0.02, +) + +InP = MaterialParameterEPM( + name="IndiumPhosphide", + symbol="InP", + lattice_constant=5.86, + V3S=-0.23, + V8S=0.01, + V11S=0.06, + V3A=0.07, + V4A=0.05, + V11A=0 +) + +InAs = MaterialParameterEPM( + name="IndiumArsenide", + symbol="InAs", + lattice_constant=6.12, + V3S=-0.22, + V8S=0.00, + V11S=0.05, + V3A=0.08, + V4A=0.05, + V11A=0.03, +) + +InSb = MaterialParameterEPM( + name="IndiumAntimonide", + symbol="InSb", + lattice_constant=6.48, + V3S=-0.20, + V8S=0.00, + V11S=0.04, + V3A=0.06, + V4A=0.05, + V11A=0.01, +) + +AlAs = MaterialParameterEPM( + name="AluminumArsenide", + symbol="AlAs", + lattice_constant=5.6605, + V3S=-0.221, + V8S=0.025, + V11S=0.07, + V3A=0.08, + V4A=0.05, + V11A=-0.04, +) + +ALL_MATERIALS = [Si, Ge, Sn, GaP, GaAs, AlSb, InP, InAs, InSb, AlAs] + +def get_material_by_symbol(name_or_symbol): + for material in ALL_MATERIALS: + if material.symbol == name_or_symbol or material.name == name_or_symbol: + return material + raise ValueError(f"Material with name or symbol '{name_or_symbol}' not found") diff --git a/python/EPM/wave_function_real_space.csv b/python/EPM/wave_function_real_space.csv new file mode 100644 index 0000000..67df4f5 --- /dev/null +++ b/python/EPM/wave_function_real_space.csv @@ -0,0 +1,216001 @@ +X,Y,Z,Re(WaveFunction),Im(WaveFunction),Abs(WaveFunction) +-6.283185307179586,-6.283185307179586,-6.283185307179586,1.664946385268315,1.1454454225347775e-15,1.664946385268315 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