#
# Copyright (c) 2013-2015, Scott J Maddox
# Copyright (c) 2025, Duarte Silva
#
# This file is part of openbandparams.
#
# openbandparams is free software: you can redistribute it and/or modify
# it under the terms of the GNU Affero General Public License as published
# by the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# openbandparams is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Affero General Public License for more details.
#
# You should have received a copy of the GNU Affero General Public License
# along with openbandparams. If not, see <http://www.gnu.org/licenses/>.
#
#############################################################################
__all__ = ['Parameter', 'ValueParameter',
'FunctionParameter', 'method_parameter']
[docs]
class Parameter(object):
def __init__(self, name, units, aliases=[], references=[]):
'''
Parameters
----------
name : string
name of the parameter
units : string
units
aliases : list of strings (default=[])
list of alternate names
references : list of Reference objects (default=[])
literature references
'''
self.name = name
self.description = descriptions.get(name, '')
self.units = units
self.aliases = aliases
self._references = references
def __call__(self, *args, **kwargs):
raise NotImplementedError()
[docs]
def get_references(self):
return self._references
[docs]
class ValueParameter(Parameter):
def __init__(self, name, value, units,
aliases=[], references=[]):
'''
Parameters
----------
name : string
name of the parameter
value : object
value of the parameter
units : string
units
aliases : list of strings (default=[])
list of alternate names
references : list of Reference objects (default=[])
literature references
'''
super(ValueParameter, self).__init__(name=name,
units=units,
aliases=aliases,
references=references)
self.value = value
def __call__(self, *args, **kwargs):
return self.value
[docs]
class FunctionParameter(Parameter):
def __init__(self, name, function, units,
aliases=[], references=[]):
'''
Parameters
----------
name : string
name of the parameter
function : callable function
function that returns the value of the parameter
units : string
units
aliases : list of strings (default=[])
list of alternate names
references : list of Reference objects (default=[])
literature references
'''
super(FunctionParameter, self).__init__(name=name,
units=units,
aliases=aliases,
references=references)
self.function = function
def __call__(self, *args, **kwargs):
return self.function(*args, **kwargs)
class MethodParameter(Parameter):
def __init__(self, name, method, dependencies, units,
aliases=[], references=[]):
'''
Parameters
----------
name : string
name of the parameter
method : callable method (default=None)
method that accepts the alloy object as the first parameter, and
returns the value of the parameter
dependencies : list of strings (default=None)
list of parameter names that this parameter depends on
units : string
units
aliases : list of strings (default=[])
list of alternate names
references : list of Reference objects (default=[])
literature references
'''
super(MethodParameter, self).__init__(name=name,
units=units,
aliases=aliases,
references=references)
self.alloy = None
self.method = method
self.dependencies = dependencies
def bind(self, alloy):
'''
Shallow copies this MethodParameter, and binds it to an alloy.
This is required before calling.
'''
param = MethodParameter(self.name, self.method, self.dependencies,
self.units, self.aliases, self._references)
param.alloy = alloy
return param
def __call__(self, *args, **kwargs):
if self.alloy is None:
raise TypeError('MethodParameter must be bound to an Alloy'
' with `bind` before calling.')
return self.method(self.alloy, *args, **kwargs)
def get_references(self):
if self.alloy is None:
return self._references
else:
params = [self]
refs = []
refs.extend(self._references)
for d in self.dependencies:
p = self.alloy.get_parameter(d, default=None)
if p is not None and p not in params:
params.append(p)
for ref in p._references:
if ref not in refs:
refs.append(ref)
if hasattr(self.alloy, 'binaries'):
for alloy in getattr(self.alloy, 'binaries'):
for d in self.dependencies:
p = alloy.get_parameter(d, default=None)
if p is not None and p not in params:
params.append(p)
for ref in p.get_references():
if ref not in refs:
refs.append(ref)
if hasattr(self.alloy, 'ternaries'):
for alloy in getattr(self.alloy, 'ternaries'):
for d in self.dependencies:
p = alloy.get_parameter(d, default=None)
params.append(p)
if p is not None and p not in params:
for ref in p.get_references():
if ref not in refs:
refs.append(ref)
return refs
[docs]
def method_parameter(dependencies, units,
aliases=[], references=[]):
def decorator(method):
'''
Instead of returning a function like most decorators, this returns
a MethodParameter, which AlloyType moves to the `class_parameters`
dictionary. At instantiation, the `class_parameters` are added
to the `parameters` dictionary, unless a `Parameter` with the same
name has already been added.
'''
name = method.__name__
return MethodParameter(name, method, dependencies, units,
aliases, references)
return decorator
descriptions = {
'CBO' : 'conduction band offset energy relative to InSb VBO',
'CBO_Gamma' : 'Gamma-valley conduction band offset energy relative to InSb VBO',
'CBO_L' : 'L-valley conduction band offset energy relative to InSb VBO',
'CBO_X' : 'X-valley conduction band offset energy relative to InSb VBO',
'Delta_SO' : 'split-off energy',
'Eg' : 'bandgap energy',
'Eg_Gamma' : 'Gamma-valley bandgap energy',
'Eg_Gamma_0' : 'Gamma-valley bandgap energy at 0 K',
'Eg_L' : 'L-valley bandgap energy',
'Eg_L_0' : 'L-valley bandgap energy at 0 K',
'Eg_X' : 'X-valley bandgap energy',
'Eg_X_0' : 'X-valley bandgap energy at 0 K',
'Ep' : 'Ep interband matrix element',
'F' : 'F Kane remote-band parameter',
'VBO' : 'valance band offset energy relative to InSb VBO',
'a' : 'lattice parameter',
'a_300K' : 'lattice parameter at 300 K',
'a_c' : 'conduction band deformation potential',
'a_v' : 'valance band deformation potential',
'alpha_Gamma' : 'Gamma-valley Varshni alpha parameter',
'alpha_L' : 'L-valley Varshni alpha parameter',
'alpha_X' : 'X-valley Varshni alpha parameter',
'b' : 'b shear deformation potential',
'beta_Gamma' : 'Gamma-valley Varshni beta parameter',
'beta_L' : 'L-valley Varshni beta parameter',
'beta_X' : 'X-valley Varshni beta parameter',
'c11' : 'c11 elastic constant',
'c12' : 'c12 elastic constant',
'c44' : 'c44 elastic constant',
'd' : 'd shear deformation potential',
'dielectric' : 'static relative dielectric permittivity (i.e. <~ 1 THz)',
'dielectric_high_frequency' : 'high-frequency dielectric permittivity '
'(i.e. >~ 100 THz)',
'electron_affinity' : 'electron affinity energy',
'luttinger1' : 'first Luttinger parameter',
'luttinger2' : 'second Luttinger parameter',
'luttinger3' : 'third Luttinger parameter',
'luttinger32' : 'difference between third and second Luttinger parameters '
'(luttinger3 - luttinger2)',
'meff_SO' : 'split-off band effective mass',
'meff_so' : 'split-off band effective mass from the literature',
'meff_SO_0' : 'split-off band effective mass at 0 K',
'meff_e_Gamma' : 'electron effective mass in the Gamma-valley',
'meff_e_Gamma_0' : 'electron effective mass in the Gamma-valley at 0 K',
'meff_e_L_DOS' : 'electron effective mass density of states in the L-valley',
'meff_e_L_long' : 'electron effective mass in the longitudinal direction in the L-valley',
'meff_e_L_trans' : 'electron effective mass in the transverse direction in the L-valley',
'meff_e_X_DOS' : 'electron effective mass density of states in the X-valley',
'meff_e_X_long' : 'electron effective mass in the longitudinal direction in the X-valley',
'meff_e_X_trans' : 'electron effective mass in the transverse direction in the X-valley',
'meff_hh_100' : 'heavy-hole effective mass in the <100> direction',
'meff_hh_110' : 'heavy-hole effective mass in the <110> direction',
'meff_hh_111' : 'heavy-hole effective mass in the <111> direction',
'meff_lh_100' : 'light-hole effective mass in the <100> direction',
'meff_lh_110' : 'light-hole effective mass in the <110> direction',
'meff_lh_111' : 'light-hole effective mass in the <111> direction',
'nonparabolicity' : 'Kane band nonparabolicity parameter for the Gamma-valley',
'thermal_expansion' : 'lattice parameter thermal expansion coefficient',
# strained
'CBO_hydrostatic_strain_shift' : 'shift in the conduction band offset '
'energy due to the hydrostatic strain '
'component',
'CBO_strain_shift' : 'total shift in the conduction band offset energy due to strain',
'Eg_hh' : 'bandgap energy between the conduction band and the heavy-hole band',
'Eg_lh' : 'bandgap energy between the conduction band and the light-hole band',
'Eg_strain_shift' : 'total shift in the bandgap energy due to strain',
'VBO_hh' : 'heavy-hole valance band offset energy',
'VBO_lh' : 'light-hole valance band offset energy',
'VBO_hh_strain_shift' : 'total shift in the heavy-hole valance band offset '
'energy due to strain',
'VBO_lh_strain_shift' : 'total shift in the light-hole valance band offset '
'energy due to strain',
'VBO_strain_shift' : 'total shift in the valance band offset energy due to strain',
'VBO_hydrostatic_strain_shift' : 'shift in the valance band offset '
'energy due to the hydrostatic strain '
'component',
'VBO_uniaxial_strain_shift' : 'shift in the valance band offset '
'energy due to the uniaxial strain '
'component',
'substrate_a' : 'substrate lattice parameter',
'strain_in_plane' : 'strain in the in-plane directions',
'strain_out_of_plane' : 'strain in the out-of-plane direction '
'(the strain measured by X-ray diffraction '
'symmetric omega-2theta scans)',
'n_A': 'refractive index constant A',
'n_B': 'refractive index constant B',
}