medypt.maters

Classes defining example materials.

Attributes

KB_E	k_B / e in SI units
M_H2	m / h^2 in unit of eV^-1 nm^-2
EPS0	Vacuum permittivity in unit of e V^-1 nm^-1

Classes

VO2	Class defining required callables (see create_problem()) for the material VO2.

Module Contents

medypt.maters.KB_E = 8.61733326e-05

k_B / e in SI units

medypt.maters.M_H2 = 0.332420142

m / h^2 in unit of eV^-1 nm^-2

medypt.maters.EPS0 = 0.05526349406

Vacuum permittivity in unit of e V^-1 nm^-1

class medypt.maters.VO2

Class defining required callables (see create_problem()) for the material VO2.

intrinsic_f(T, op, dop)

Intrinsic free energy density.

Parameters:

• T – Temperature in eV.

• op – Order parameters (dimensionless), treated as an 1D array with 8 components. First 4 are electronic order parameters, last 4 are structural order parameters.

• dop – Gradient of order parameters in nm^-1, treated as a 2D array with shape (8, 3).

Returns:

Free energy density in eV / nm^3.

trans_strn(op)

Transformation strain in Voigt notation.

Parameters:

op – Order parameters (dimensionless), treated as an 1D array with 8 components. First 4 are electronic order parameters, last 4 are structural order parameters.

Returns:

Transformation strain in Voigt notation as a list with 6 components.

charge_gap(op)

Charge gap.

Parameters:

op – Order parameters (dimensionless), treated as an 1D array with 8 components. First 4 are electronic order parameters, last 4 are structural order parameters.

Returns:

Charge gap in eV.