Vacancy

class Vacancy(site_index=None, unit_cell_index=None)

Defines a vacancy defect. Used as part of a ChargedPointDefect study.

Parameters:

• site_index (int) – The index of the atom in the bulk unit cell configuration to be removed to create the vacancy.
  Default: 0

• unit_cell_index (sequence (size 3) of int) – The index of the unit cell in the infinite crystal which the vacancy site belongs to.
  Default: (0, 0, 0)

generateDefectConfiguration(reference_bulk_configuration, supercell_repetitions, use_ghost=None)

Generate the supercell with the embedded defect.

Parameters:

• reference_bulk_configuration (BulkConfiguration) – The bulk unit cell configuration.

• supercell_repetitions (sequence (size 3) of int) – The number of repetitions of the bulk unit cell along the (a, b, c) directions.

• use_ghost (bool) – Whether to use a ghost atom at the vacancy defect site (not referenced for other types of defects).

Returns:

The supercell configuration with the embedded defect.

Return type:

BulkConfiguration

siteIndex()

Returns:

The index of the lattice site which the defect is referenced to.

Return type:

int

uniqueString()

Return a unique string representing the state of the object.

unitCellIndex()

Returns:

The index of the unit cell in the infinite crystal which the reference site belongs to.

Return type:

tuple (size 3) of int

Notes

The Vacancy object defines a vacancy defect in a material.

A Vacancy can be added to a NamedPointDefect to define a defect for use in a ChargedPointDefectConfiguration calculation.

See Defining the point defect for a description of how to use this object as part of a ChargedPointDefect study.