Local structure and lattice dynamics of alkali halide crystals with an anion vacancy / Larin A. V.,Kislov A. N.,Nikiforov A. E.,Popov S. E. // PHYSICS OF THE SOLID STATE. - 2008. - V. 50, l. 9. - P. 1756-1760.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article; Proceedings Paper

Abstract:

The local structure and vibrations in the region of an anion vacancy are studied using the pair interionic potentials within the shell model for crystals Me+Cl- (Me+ = Rb+, K+, Na+). The pair potentials are derived from first-principles calculations of different clusters by the Hartree-Fock-Roothaan method with the one-electron states constructed in the form of molecular orbitals as linear combinations of atomic orbitals (MO LCAO). The calculations are performed with the GAMESS program package (US). The correlation corrections are included in the calculations. The validity of the model parameters is verified by comparing the calculated with experimental structural and dynamic properties of ideal alkali halide crystals.

Author keywords:

ELASTIC CONSTANTS; POTENTIALS

DOI:

10.1134/S1063783408090321

Web of Science ID:

ISI:000259131900032

Соавторы в МНС:

Другие поля

Поле	Значение
Month	SEP
Note	13th Feofilov Symposium on Spectroscoph of Crystals Doped by Rare-Earth and Transition-Metal Ions, Irkutsk, RUSSIA, JUL 09-13, 2007
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	ELASTIC CONSTANTS; POTENTIALS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	alex.larin@usu.ru ank@dpt.ustu.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	17
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	10
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	347HT