ImageStressCorrection

class ImageStressCorrection(bulk_modulus)

A container for parameters for a strain energy correction based on the image stress correction for calculations of a charged point defect in a supercell of bulk material.

Parameters:

bulk_modulus (PhysicalQuantity of type pressure.) – The bulk modulus of the host material.
Default: None.

bulkModulus()

Returns:

The bulk modulus of the host material.

Return type:

PhysicalQuantity of type pressure.

uniqueString()

Return a unique string representing the state of the object.

For a description of the strain energy correction model, see Finite-size scaling and correction terms and references therein.