ФОНОННЫЙ СПЕКТР EU--2--SN--2--O--7--: AB INITIO РАСЧЕТ

Translated title of the contribution: PHONON SPECTRUM OF EU2SN2O7: AB INITIO CALCULATION

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Abstract

Crystal structure and phonon spectrum of crystal Eu2Sn2O7 were studied within the framework of density functional theory and MO LCAO approach. The calculations were performed by using hybrid functional that takes into account both local and nonlocal (in the Hartree–Fock formalism) exchange. The calculations were performed in the CRYSTAL17 program intended for simulating periodic structures in the MO LCAO approximation.The fundamental vibration frequencies of Eu2Sn2O7 were calculated. The frequencies, intensities and types of the Raman and the IR-active modes have been calculated. An analysis of the displacement vectors obtained from the ab initio calculation, made it possible to estimate the degree of the ion participation in the vibrational mode. The elastic constants of the crystal have been calculated too.
Translated title of the contributionPHONON SPECTRUM OF EU2SN2O7: AB INITIO CALCULATION
Original languageRussian
Pages (from-to)1668-1675
Number of pages8
JournalОптика и спектроскопия
Volume128
Issue number11
DOIs
Publication statusPublished - 2020

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  • 29.00.00 PHYSICS

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