Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important tensors may be defined as second derivatives of an appropriately defined energy functional with respect to atomic-displacement, electric-field, or strain …