Surface Energy¶

SurfaceTransformation ¶

SurfaceTransformation(
    miller_index: tuple[int, int, int] = (1, 1, 0),
    min_slab_size: float = 10.0,
    min_vacuum_size: float = 10.0,
    center_slab: bool = True,
    in_unit_planes: bool = False,
    primitive: bool = False,
    symmetrize: bool = True,
)

Generates surface slabs from a bulk structure for surface energy calculations.

Initializes the SurfaceTransformation object.

Parameters:

Name	Type	Description	Default
`miller_index`	`tuple[int, int, int]`	The Miller index for the surface. Defaults to (1, 1, 0).	`(1, 1, 0)`
`min_slab_size`	`float`	The minimum slab size in Angstroms. Defaults to 10.0.	`10.0`
`min_vacuum_size`	`float`	The minimum vacuum size in Angstroms. Defaults to 10.0.	`10.0`
`center_slab`	`bool`	Whether to center the slab within the vacuum. Defaults to True.	`True`
`in_unit_planes`	`bool`	Whether `min_slab_size` and `min_vacuum_size` are in units of hkl planes instead of Angstroms. Defaults to False.	`False`
`primitive`	`bool`	Whether to reduce the generated slabs to their primitive cell. Defaults to False.	`False`
`symmetrize`	`bool`	Whether to generate slabs with symmetric surface terminations on both sides. Defaults to True.	`True`

apply_transformation ¶

apply_transformation(structure: Structure) -> list[Slab]

Generates surface slabs for the configured Miller index from a bulk structure.

Parameters:

Name	Type	Description	Default
`structure`	`Structure`	The (relaxed) bulk structure used to generate slabs.	required

Returns:

Type	Description
`list[Slab]`	list[Slab]: The generated slabs, repaired to remove broken bonds at the surface and, if `symmetrize` is True, restricted to terminations with symmetric surfaces.