The Crystal Structure of Impurity Centers Tm2+ and Eu2+ in SrCl2: Ab Initio Calculations / Chernyshev V. A.,Serdcev A. V.,Petrov V. P.,Nikiforov A. E. // JOURNAL OF LOW TEMPERATURE PHYSICS. - 2016. - V. 185, l. 5-6. - P. 609-617.

ISSN/EISSN:

0022-2291 / 1573-7357

Type:

Article

Abstract:

Ab initio calculations of the impurity centers Tm thulium and europium Eu in SrCl and MeF (Me = Ca, Sr, Ba) were carried out at low (zero) temperature. The crystal structure of impurity centers was investigated. Charge density maps show that the bonds formed by the rare-earth ions have an ionic character. The crystal structures, lattice dynamics, and band structures of MeF and SrCl were calculated at low temperature. Ab initio calculations were performed in periodic CRYSTAL code within the framework of the MO LCAO approach by using hybrid DFT functionals.

Author keywords:

Ab initio; Impurity centers; DFT; Fluorides RESONANCE

DOI:

10.1007/s10909-015-1458-8

Web of Science ID:

ISI:000387226100036

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC
Publisher	SPRINGER/PLENUM PUBLISHERS
Address	233 SPRING ST, NEW YORK, NY 10013 USA
Language	English
EISSN	1573-7357
Keywords-Plus	RESONANCE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Applied; Physics, Condensed Matter
Author-Email	vladimir.chernyshev@urfu.ru
ResearcherID-Numbers	Serdtsev, Alexander/Q-7631-2017
ORCID-Numbers	Serdtsev, Alexander/0000-0002-9460-7051
Funding-Acknowledgement	Ministry of Education and Science of Russia {[}3.571.2014/K]
Funding-Text	The authors gratefully acknowledge the financial support from the Ministry of Education and Science of Russia under Project Nos. 3.571.2014/K
Number-of-Cited-References	34
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	6
Journal-ISO	J. Low Temp. Phys.
Doc-Delivery-Number	EB2XO