Ab initio calculations of the structure and dynamics of perfect and imperfect MeF crystals (Me = Rb, K, Na) / Kislov A. N.,Larin A. V.,Nikiforov A. E.,Popov S. E. // PHYSICS OF THE SOLID STATE. - 2007. - V. 49, l. 8. - P. 1446-1452.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article

Abstract:

The parameters of the F(-)-F(-) and Me(+)-F(-) pair potentials (Me = Rb, K, Na) are determined from ab initio calculations using the Hartree-Fock-Roothaan method in which one-electron states are described by molecular orbitals formed from linear combinations of atomic orbitals. Nonempirical potentials are used to calculate the structure and dynamics of perfect and imperfect alkali halide crystals. The effect of an anion vacancy on lattice dynamics is studied using the recursive method. It is shown that an adequate description of an imperfect crystal requires consideration of a defect region with similar to 1000 ions.

Author keywords:

MOLECULAR ELECTRIC PROPERTIES; LEVEL-CORRELATED CALCULATIONS; POLARIZED BASIS-SETS; LATTICE-DYNAMICS; ALKALI-HALIDES; ATOMS; POTENTIALS; CONSTANTS; FLUORIDE

DOI:

10.1134/S1063783407080070

Web of Science ID:

ISI:000248856400007

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	MOLECULAR ELECTRIC PROPERTIES; LEVEL-CORRELATED CALCULATIONS; POLARIZED BASIS-SETS; LATTICE-DYNAMICS; ALKALI-HALIDES; ATOMS; POTENTIALS; CONSTANTS; FLUORIDE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	alex.larin@usu.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	31
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	8
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	201TV