Effect of pressure on the lattice structure and dynamics of elpasolites Cs2NaRF6 (R = Y, Yb): ab initio calculation / Chernyshev V. A.,Petrov V. P.,Nikiforov A. E.,Zakir'yanov D. O. // OPTICS AND SPECTROSCOPY. - 2015. - V. 118, l. 6. - P. 939-942.

ISSN/EISSN:

0030-400X / 1562-6911

Type:

Article

Abstract:

The effect of hydrostatic compression on the lattice structure and dynamics of elpasolites Cs2NaYbF6 and Cs2NaYF6 (sp. gr. 225) has been investigated ab initio. The frequencies and types of fundamental oscillations are determined, and elastic constants are calculated. The computation is performed within the molecular orbitals-linear combinations of atomic orbitals (MO LCAO) approach using the density functional theory (DFT) method with hybrid functionals B3LYP and PBE0 in the CRYSTAL09 program. The rare-earth ion was described by representing the inner (in particular, 4f) orbitals in the form of a pseudopotential. The outer 5s and 5p orbitals, which determine chemical bonding, were described using valence basis sets.

Author keywords:

EXACT EXCHANGE; CRYSTAL; SPECTRA; PSEUDOPOTENTIALS; ELEMENTS; BR; CL

DOI:

10.1134/S0030400X15060077

Web of Science ID:

ISI:000356931100012

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1562-6911
Keywords-Plus	EXACT EXCHANGE; CRYSTAL; SPECTRA; PSEUDOPOTENTIALS; ELEMENTS; BR; CL
Research-Areas	Optics; Spectroscopy
Web-of-Science-Categories	Optics; Spectroscopy
Author-Email	vladimir.chernyshev@urfu.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Funding-Acknowledgement	Ministry of Education and Science of the Russian Federation {[}3.571.2014/K]
Funding-Text	This study was supported by the Ministry of Education and Science of the Russian Federation, design part of government contract research no. 3.571.2014/K.
Number-of-Cited-References	21
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	13
Journal-ISO	Opt. Spectrosc.
Doc-Delivery-Number	CL4NZ