Structure and dynamics of the pure and mixed fluorites MeF2 (Me = Ca, Sr, Ba, and Pb) / Nikiforov AE,Zakharov AY,Chernyshev VA,Ougryumov MY,Kotomanov SV // PHYSICS OF THE SOLID STATE. - 2002. - V. 44, l. 8. - P. 1513-1518.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article; Proceedings Paper

Abstract:

The structure and dynamics of the crystal lattice of MeF2 fluorites (Me = Ca, Sr, Ba, and Pb) under external hydrostatic compression (0-3.5 GPa) are calculated within the shell model in the pair potential approximation. The first-order structural phase transition from the cubic to the orthorhombic phase in these crystals under pressure is investigated. The effect of chemical pressure on the BaF2 crystal is analyzed by the simulation of mixed crystals, namely, Ba1 - xCaxF2 and Ba1 - xSrxF2. It is demonstrated that the supercell method, as applied to the simulation of mixed crystals, results in a lower lattice energy per formula unit as compared to the lattice energy obtained by the virtual-crystal method. (C) 2002 MAIK ``Nauka / Interperiodica{''}.

Author keywords:

HIGH-PRESSURE; CRYSTALS

DOI:

10.1134/1.1501348

Web of Science ID:

ISI:000177381500020

Соавторы в МНС:

Другие поля

Поле	Значение
Note	11th Feofilov Workshop on Spectroscopy of Crystals Activated by Rare-Earch and Transition-Metal Ions, KAZAN, RUSSIA, SEP 24-28, 2001
Publisher	AMER INST PHYSICS
Address	CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Language	English
Keywords-Plus	HIGH-PRESSURE; CRYSTALS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	19
Usage-Count-Since-2013	4
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	582ZR