First principle calculation of structure and lattice dynamics of Lu2Si2O7 / Nazipov D. V.,Nikiforov A. E. // . - 2017. - V. 132, l. .

ISSN/EISSN:

2100-014X / нет данных

Type:

Proceedings Paper

Abstract:

Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT) with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.

Author keywords:

нет данных

DOI:

10.1051/epjconf/201713203036

Web of Science ID:

ISI:000390798400071

Соавторы в МНС:

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Другие поля

Поле	Значение
Editor	Vinogradov, EA and Naumov, AV and Gladush, MG and Karimullin, KR
Booktitle	XXV-TH CONGRESS ON SPECTROSCOPY
Series	EPJ Web of Conferences
Note	25th Congress on Spectroscopy, Troitsk, RUSSIA, OCT 03-07, 2016
Organization	Russian Acad Sci, Inst Spectroscopy; Russian Federat, Fed Agcy Sci Org; Russian Fdn Basic Res; Avesta Project; Azimuth Photon; Fizmatlit; Scontel; SOL Instruments; YE Int
Publisher	E D P SCIENCES
Address	17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE
Language	English
Article-Number	UNSP 03036
Research-Areas	Spectroscopy
Web-of-Science-Categories	Spectroscopy
Author-Email	qwear0@gmail.com
ResearcherID-Numbers	Nazipov, Dmitry/I-5431-2016
ORCID-Numbers	Nazipov, Dmitry/0000-0001-7466-1694
Number-of-Cited-References	5
Usage-Count-Since-2013	3
Doc-Delivery-Number	BG6QL