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A, S Oreshonkov
E, M Roginskii
A, S Krylov
Ершов, А. А.
V, N Voronov
2019-07-01T07:28:45Z
2019-07-01T07:28:45Z
2018-05
A, S Oreshonkov. Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy [Текст] / S Oreshonkov A, M Roginskii E, S Krylov A, А. А. Ершов, N Voronov V // Journal of Physics Condensed Matter. — 2018. — Т. 30 (№ 25).
09538984
http://iopscience.iop.org/article/10.1088/1361-648X/aac452/meta
https://elib.sfu-kras.ru/handle/2311/111218
Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm−1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.
LaF3
tysonite structure
DFT
electronic structure
lattice vibrations
Raman spectroscopy
Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy
Journal Article
Journal Article Preprint
29.31.26
2019-07-01T07:28:45Z
10.1088/1361-648X/aac452
Институт инженерной физики и радиоэлектроники
Инженерно-строительный институт
Кафедра экспериментальной физики и инновационных технологий
Кафедра проектирования зданий и экспертизы недвижимости
Journal of Physics Condensed Matter
Q1
Q2


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