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.
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
\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:
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
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
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