Exchange interaction in pyrochlore vanadates Lu2V2O7 and Y2V2O7: Ab initio approach / Nazipov D. V.,Nikiforov A. E.,Chernyshev V. A. // PHYSICS OF THE SOLID STATE. - 2016. - V. 58, l. 10. - P. 1989-1994.

ISSN/EISSN:

1063-7834 / 1090-6460

Type:

Article

Abstract:

The exchange interaction in vanadates with the pyrochlore structure, namely, Lu2V2O7 and Y2V2O7, has been investigated using the first-principles approach. The isotropic exchange coupling constants have been determined. The calculations have been performed within the unrestricted Hartree-Fock (UHF) approximation, as well as in the framework of the density functional theory (DFT), using hybrid functionals. It has been shown that, in the description of the exchange interaction in the compounds under investigation, the nonlocal Hartree-Fock exchange should be taken into account. The splitting patterns of the 3d (1) level of the V4+ ion in the crystal field have been obtained within the model approach. The calculation has been carried out in the approximation of point charges taking into account the spin-orbit interaction. It has been revealed that the ``orbital liquid{''} state cannot be observed in the compounds under investigation, because the exchange interaction energy is significantly less than the energy spacing between the ground state and the first excited state. The orbital ordering has been analyzed, and the spin density maps have been constructed.

Author keywords:

FUNCTIONAL THEORY; LU

DOI:

10.1134/S1063783416100255

Web of Science ID:

ISI:000386569400009

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	1090-6460
Keywords-Plus	FUNCTIONAL THEORY; LU
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
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]
Funding-Text	This study was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.571.2014/K) and the Government of the Russian Federation (contract no. 02.A03.21.0006, resolution no. 211).
Number-of-Cited-References	26
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	9
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	EA4GQ