pymatgen.analysis.interfaces.coherent_interfaces module

This module provides classes to store, generate, and manipulate material interfaces.

class CoherentInterfaceBuilder(substrate_structure: Structure, film_structure: Structure, film_miller: tuple[int, int, int], substrate_miller: tuple[int, int, int], zslgen: ZSLGenerator | None = None)

Bases: object

This class constructs the coherent interfaces between two crystalline slabs Coherency is defined by matching lattices not sub-planes.

Parameters

• substrate_structure – structure of substrate

• film_structure – structure of film

• film_miller – miller index of the film layer

• substrate_miller – miller index for the substrate layer

• zslgen – BiDirectionalZSL if you want custom lattice matching tolerances for coherency

get_interfaces(termination: tuple[str, str], gap: float = 2.0, vacuum_over_film: float = 20.0, film_thickness: float | int = 1, substrate_thickness: float | int = 1, in_layers: bool = True) → Iterator[Interface]

Generates interface structures given the film and substrate structure as well as the desired terminations

Parameters

• terminations – termination from self.termination list

• gap – gap between film and substrate

• vacuum_over_film – vacuum over the top of the film

• film_thickness – the film thickness

• substrate_thickness – substrate thickness

• in_layers – set the thickness in layer units

from_2d_to_3d(mat: numpy.ndarray) → numpy.ndarray

Converts a 2D matrix to a 3D matrix

get_2d_transform(start: numpy.ndarray, end: numpy.ndarray) → numpy.ndarray

Gets a 2d transformation matrix that converts start to end

get_rot_3d_for_2d(film_matrix, sub_matrix) → numpy.ndarray

Finds a trasnformation matrix that will rotate and strain the film to the subtrate while preserving the c-axis