Structure, Lattice Dynamics, and Exchange Interaction in Lu2V2O7, Y2V2O7: an Ab Initio Approach / Nazipov D. V.,Nikiforov A. E.,Chernyshev V. A. // OPTICS AND SPECTROSCOPY. - 2016. - V. 121, l. 4. - P. 544-548.

ISSN/EISSN:

0030-400X / 1562-6911

Type:

Article

Abstract:

Ab initio calculations of the crystal structure and fundamental vibrations of vanadium pyrochlores Lu2V2O7 and Y2V2O7 are performed. The calculations are performed in the framework of the density functional theory (DFT) with the use of hybrid functionals. The ions involved in the vibrations are determined by the isotope substitution method. Values of the isotropic exchange interaction constant were calculated. Theoretical results for the crystal structure parameters, the vibrational frequencies, and the isotropic exchange interaction parameter are compared with the experimental data.

Author keywords:

PYROCHLORE; Y2TI2O7; SPECTRA; LU

DOI:

10.1134/S0030400X16100179

Web of Science ID:

ISI:000386783000012

Соавторы в МНС:

Другие поля

Поле	Значение
Month	OCT
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1562-6911
Keywords-Plus	PYROCHLORE; Y2TI2O7; SPECTRA; LU
Research-Areas	Optics; Spectroscopy
Web-of-Science-Categories	Optics; Spectroscopy
Author-Email	qwear0@gmail.com
ResearcherID-Numbers	Nazipov, Dmitry/I-5431-2016
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 {[}16-33-00437mol\_a]
Funding-Text	This work was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.571.2014/K), by the Government of the Russian Federation (contract no. 02.A03.21.0006, decree no. 211), and by the Russian Foundation for Basic Research (project no. 16-33-00437mol\_a).
Number-of-Cited-References	19
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	9
Journal-ISO	Opt. Spectrosc.
Doc-Delivery-Number	EA7BL