The Response to a Uniform Electric Field in Calculating the Electronic Structure of Crystals with a Basis of Localized Orbitals

详细

The response to the external uniform electric field is calculated for the electronic structure of crystals using the localized basis functions in the form of pseudo-atomic orbitals. The main equations taking into account corrections for incompleteness and nonorthogonality of the basis, including the expressions for dielectric tensor and dynamic charges, are derived, as well. The proposed approach is discussed by the examples of computations for various types of compounds.