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Optics and Spectroscopy, 2019, Volume 127, Issue 5, Pages 758–764
DOI: https://doi.org/10.21883/OS.2019.11.48511.337-18
(Mi os548)
 

This article is cited in 6 scientific papers (total in 6 papers)

Spectroscopy of condensed matter

Phonon spectrum La$_{2}$Zr$_{2}$O$_{7}$: ab initio calculation

V. A. Chernyshev

Ural Federal University, 620002, Yekaterinburg, Russia
Citations (6)
Abstract: Crystal structure and phonon spectrum of La$_{2}$Zr$_{2}$O$_{7}$ were studied within the framework of density functional theory and MO LKAO approach. The calculations were performed by using hybrid functionals that takes into account both local and nonlocal (in the Hartree–Fock formalism) exchange. The frequencies, types, and intensities of Raman and IR modes are determined. The elastic constants have been calculated too. The calculations were performed in the CRYSTAL17 program intended for simulating periodic structures in the MO LCAO approximation.
Keywords: rare earth zirconates, phonons, hybrid functionals.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation 3.9534.2017/8.9
This work was financially supported by the Ministry of Education and Science of the Russian Federation, project no. 3.9534.2017/8.9.
Received: 20.11.2019
Revised: 24.04.2019
Accepted: 16.05.2019
English version:
Optics and Spectroscopy, 2019, Volume 127, Issue 5, Pages 825–831
DOI: https://doi.org/10.1134/S0030400X19110067
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: V. A. Chernyshev, “Phonon spectrum La$_{2}$Zr$_{2}$O$_{7}$: ab initio calculation”, Optics and Spectroscopy, 127:5 (2019), 758–764; Optics and Spectroscopy, 127:5 (2019), 825–831
Citation in format AMSBIB
\Bibitem{Che19}
\by V.~A.~Chernyshev
\paper Phonon spectrum La$_{2}$Zr$_{2}$O$_{7}$: ab initio calculation
\jour Optics and Spectroscopy
\yr 2019
\vol 127
\issue 5
\pages 758--764
\mathnet{http://mi.mathnet.ru/os548}
\crossref{https://doi.org/10.21883/OS.2019.11.48511.337-18}
\elib{https://elibrary.ru/item.asp?id=41848420}
\transl
\jour Optics and Spectroscopy
\yr 2019
\vol 127
\issue 5
\pages 825--831
\crossref{https://doi.org/10.1134/S0030400X19110067}
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  • This publication is cited in the following 6 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
    Optics and Spectroscopy Optics and Spectroscopy
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