This article is cited in 2 papers

Semiconductors

The response to homogeneous electric field in crystal electronic structure calculations using the basis of localized orbitals

A. B. Gordienko, D. I. Filippov

Kemerovo State University

Abstract: The calculation of the response to an external, homogeneous electric field is considered within the framework of electronic structure calculations using the basis of localized pseudoatomic orbitals. The basic equations have been derived with accounting for the incompleteness and nonorthogonality of the basis, as well as the computational formulas for the dielectric tensor and dynamic charges. The results of the implementation are discussed by the example of calculations performed for compounds of various type.

Received: 05.12.2018
Revised: 15.01.2019
Accepted: 15.01.2019

DOI: 10.21883/FTT.2019.06.47680.333

 English version: Physics of the Solid State, 2019, 61:6, 987–993

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