Substitutional

class Substitutional(element, site_index=None, unit_cell_index=None)

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

Parameters:
  • element (PeriodicTableElement) – The element to substitute the atom at the selected site with.
  • site_index (int) – The index of the atom in the bulk unit cell configuration to be substituted with the given element.
    Default: 0
  • unit_cell_index (sequence (size 3) of int) – The index of the unit cell in the infinite crystal which the substitutional site belongs to.
    Default: (0, 0, 0)
element()
Returns:The element used in the substitutional defect.
Return type:PeriodicTableElement
siteIndex()
Returns:The index of the lattice site which the defect is referenced to.
Return type:int
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

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