Lattice dynamics of Cs2NaYbF6 and Cs2NaYF6 elpasolites: Ab initio calculation / Chernyshev V. A.,Petrov V. P.,Nikiforov A. E.,Zakir'yanov D. O. // PHYSICS OF THE SOLID STATE. - 2015. - V. 57, l. 6. - P. 1198-1200.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The ab initio calculations of the crystal structure and the phonon spectrum of Cs2NaYbF6 and Cs2NaYF6 crystals with the elpasolite structure have been performed. The frequencies and types of fundamental vibrations have been determined. The calculations have been performed in the framework of the density functional theory using the molecular orbital method with hybrid functionals in the CRYSTAL09 program developed for the simulation of periodic structures. The outer 5s and 5p shells of the rare-earth ion have been described in Gaussian-type basis sets. The influence of inner shells, including 4f electron shells, on the outer shells has been described using the pseudopotential. It has been shown that this approach allows the description of the phonon spectrum with the inclusion of the splitting of the longitudinal and transverse optical modes.

Author keywords:

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

DOI:

10.1134/S1063783415060086

Web of Science ID:

ISI:000356324500024

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	1090-6460
Keywords-Plus	EXACT EXCHANGE; SPECTRA; PSEUDOPOTENTIALS; ELEMENTS; BR; CL
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	vchern@inbox.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	19
Usage-Count-Since-2013	12
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	CK6FS