Structure and Dynamics of the Lu2Si2O7 Lattice:Ab Initio Calculation / Nazipov D. V.,Nikiforov A. E. // PHYSICS OF THE SOLID STATE. - 2017. - V. 59, l. 1. - P. 126-131.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The ab initio calculations have been carried out for the crystal structure and Raman spectrum of a single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations and their frequencies and intensities in the Raman spectrum for two polarizations of the crystal have been determined. The calculations have been performed within the framework of the density functional theory (DFT) using the hybrid functionals. The ions involved in the vibrations have been identified using the method of isotopic substitution. The results of the calculations are in good agreement with the experiment.

Author keywords:

SINGLE-CRYSTALS; PYROSILICATES

DOI:

10.1134/S1063783417010243

Web of Science ID:

ISI:000394984600020

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JAN
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1090-6460
Keywords-Plus	SINGLE-CRYSTALS; PYROSILICATES
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	qwear0@gmail.com
ORCID-Numbers	Nazipov, Dmitry/0000-0001-7466-1694
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}3.571.2014/K]; Government of the Russian Federation {[}02.A03.21.0006, 211]; Russian Foundation for Basic Research {[}16-33-00437 mol\_a]
Funding-Text	This study was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.571.2014/K), the Government of the Russian Federation (contract no. 02.A03.21.0006, resolution no. 211), and the Russian Foundation for Basic Research (project no. 16-33-00437 mol\_a).
Number-of-Cited-References	18
Usage-Count-Since-2013	1
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	EM0BU