Op

python/EPM/ParametersMat.py

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+# 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")