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Fizika Tverdogo Tela, 2019, Volume 61, Issue 6, Pages 1151–1161
DOI: https://doi.org/10.21883/FTT.2019.06.47693.337
(Mi ftt8795)
 

This article is cited in 3 scientific papers (total in 3 papers)

Lattice dynamics

Structure and lattice dynamics of Nd2TiO5 и Sm2TiO5: ab initio calculation

V. A. Chernyshev, V. S. Ryumshin

Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
Full-text PDF (825 kB) Citations (3)
Abstract: Crystal structure and phonon spectra R2TiO5 (R = Nd, Sm) were studied within the framework of density functional theory and MO LKAO approach. The calculations were performed by using hybrid functional that takes into account both local and nonlocal (at the Hartree–Fock formalism) exchange. The coordinates of the ions in the unit cell and the lattice constants are calculated. The fundamental vibration frequencies of R2TiO5 (R = Nd, Sm) were calculated. The relative intensities of the Raman lines and the intensity of the IR-active modes have been calculated. The elastic constants of the crystal have been calculated at the first time.
Funding agency Grant number
Ministry of Education and Science of the Russian Federation 3.9534.2017/8.9
This work was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.9534.2017/8.9).
Received: 09.12.2018
Revised: 27.12.2018
Accepted: 27.12.2018
English version:
Physics of the Solid State, 2019, Volume 61, Issue 6
DOI: https://doi.org/10.1134/S1063783419060027
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: V. A. Chernyshev, V. S. Ryumshin, “Structure and lattice dynamics of Nd2TiO5 и Sm2TiO5: ab initio calculation”, Fizika Tverdogo Tela, 61:6 (2019), 1151–1161
Citation in format AMSBIB
\Bibitem{CheRyu19}
\by V.~A.~Chernyshev, V.~S.~Ryumshin
\paper Structure and lattice dynamics of Nd$_{2}$TiO$_{5}$ и Sm$_{2}$TiO$_{5}$: \emph{ab initio} calculation
\jour Fizika Tverdogo Tela
\yr 2019
\vol 61
\issue 6
\pages 1151--1161
\mathnet{http://mi.mathnet.ru/ftt8795}
\crossref{https://doi.org/10.21883/FTT.2019.06.47693.337}
\elib{https://elibrary.ru/item.asp?id=39133782}
Linking options:
  • https://www.mathnet.ru/eng/ftt8795
  • https://www.mathnet.ru/eng/ftt/v61/i6/p1151
  • This publication is cited in the following 3 articles:
    1. Guobin Zhu, Deqin Chen, Xiaowei Zhu, Siyu Xiong, Hongxiang Xiao, Laijun Liu, Chunchun Li, “Re2TiO5: Special dielectric titanates exhibiting abnormally low permittivity and a positive coefficient of resonance frequency”, J Am Ceram Soc., 107:4 (2024), 2029  crossref
    2. M Quintana-García, J León-Flores, J L Pérez-Mazariego, J Arenas-Alatorre, M L Marquina, “Firing salts method for the synthesis of orthorhombic Gd2TiO5: experimental characterization supported by DFT first principles calculations”, Mater. Res. Express, 11:5 (2024), 055011  crossref
    3. Guobin Zhu, Chunchun Li, Siyu Xiong, Xiaowei Zhu, Deqin Chen, Hongbo Cui, Laijun Liu, “Near-Zero Temperature Coefficient of Resonance Frequency in Rare-Earth Titanates via the Phase Transition Strategy”, ACS Appl. Mater. Interfaces, 16:35 (2024), 46473  crossref
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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