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.
Citation:
A. B. Gordienko, D. I. Filippov, “The response to homogeneous electric field in crystal electronic structure calculations using the basis of localized orbitals”, Fizika Tverdogo Tela, 61:6 (2019), 1065–1071; Phys. Solid State, 61:6 (2019), 987–993
\Bibitem{GorFil19}
\by A.~B.~Gordienko, D.~I.~Filippov
\paper The response to homogeneous electric field in crystal electronic structure calculations using the basis of localized orbitals
\jour Fizika Tverdogo Tela
\yr 2019
\vol 61
\issue 6
\pages 1065--1071
\mathnet{http://mi.mathnet.ru/ftt8782}
\crossref{https://doi.org/10.21883/FTT.2019.06.47680.333}
\elib{https://elibrary.ru/item.asp?id=39133769}
\transl
\jour Phys. Solid State
\yr 2019
\vol 61
\issue 6
\pages 987--993
\crossref{https://doi.org/10.1134/S1063783419060064}
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https://www.mathnet.ru/eng/ftt8782
https://www.mathnet.ru/eng/ftt/v61/i6/p1065
This publication is cited in the following 2 articles:
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