Lattice dynamics of rare-earth titanates with the structure of pyrochlore R 2Ti2O7 (R = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu): Ab initio calculation / Chernyshev V. A.,Petrov V. P.,Nikiforov A. E. // PHYSICS OF THE SOLID STATE. - 2015. - V. 57, l. 5. - P. 996-1002.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The ab initio calculation has been performed for the crystal structure and the phonon spectrum of titanates with the structure of pyrochlore R 2Ti2O7 (R = Gd-Lu). The frequencies and types of fundamental vibrations have been found. For R = Tb, Tm, and Yb, this calculation has been carried out for the first time; furthermore, there is no available information on experimental studies of the phonon spectrum for Tm and Yb. The influence of hydrostatic pressure to 35 GPa on the structure, dynamics, and elastic properties of the Gd2Ti2O7 lattice has been investigated. The dependence of the phonon frequencies on the pressure has been obtained. The calculations have predicted that the relative change in the pyrochlore structure volume during compression at pressures to 35 GPa is well described by the third-order Birch-Murnaghan equation of states. The results of the calculations agree with the available experimental data. It has been shown that the structural, dynamic, and elastic properties of the R 2Ti2O7 crystal lattice can be adequately described in the case where the inner shells of the RE ion up to 4f are replaced by the pseudopotential.

Author keywords:

EXACT EXCHANGE; RE2TI2O7 RE; FIELD; PSEUDOPOTENTIALS; FUNCTIONALS; PERFORMANCE; PRESSURE; OXIDES

DOI:

10.1134/S1063783415050078

Web of Science ID:

ISI:000355769800025

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1090-6460
Keywords-Plus	EXACT EXCHANGE; RE2TI2O7 RE; FIELD; PSEUDOPOTENTIALS; FUNCTIONALS; PERFORMANCE; PRESSURE; OXIDES
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	vchern@inbox.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Funding-Acknowledgement	Ural Federal University
Funding-Text	This study was supported by the Ural Federal University in the framework of Program of the Development of the Ural Federal University for winners of the Competition ``Young Scientists of the Ural Federal University.{''}
Number-of-Cited-References	32
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	23
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	CJ8QY