The ab-initio calculation of crystal structure and lattice dynamics of perfect and defective MeX (Me+ = Rb+, K+, Na+; X- = F-, Cl-) / Larin A. V.,Kislov A. N.,Nikiforov A. E.,Popov S. E. // . - 2007. - V. 92, l. .

ISSN/EISSN:
1742-6588 / нет данных
Type:
Proceedings Paper
Abstract:
In this work, the interionic pair potentials X- - X-, Me+ - X- (Me+ = Rb+, K+, Na+; X- = F-, Cl-) within the framework of shell model were obtained using the self consistent field Rhoothaan-Haxtree-Fock approximation allowing the correlation correction in second order Moller-Plesset form. Further, nonempirical pair potentials were used for the calculations of the structure and lattice dynamics of perfect and imperfect alkali halides crystals. Impact analysis of anion vacancies influence on crystal vibrational spectrum was carried out with the help of recursive technique calculations of symmetrized and localized density of vibrational states in the perfect and vacancies including crystal.
Author keywords:
ALKALI HALIDE CRYSTALS; ELASTIC CONSTANTS; BASIS-SETS; ATOMS
DOI:
10.1088/1742-6596/92/1/012145
Web of Science ID:
ISI:000265677100145
Соавторы в МНС:
Другие поля
Поле Значение
Editor Perrin, B and Bonello, B and Devos, A and Duquesne, JY and Rossignol, C
Booktitle 12TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER (PHONONS 2007)
Series Journal of Physics Conference Series
Note 12th International Conference on Phonon Scattering in Condensed Matter (PHONONS 2004), Paris, FRANCE, JUL 15-20, 2007
Organization Ctr Natl Recherche Sci; Ctr Competence NanoSci; CEA; DGA; European Phys Soc; UFR; Univ Pierre \& Marie Curie; Univ Bordeaux; GigaOptics; Coherent; Spectra Phys
Publisher IOP PUBLISHING LTD
Address DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Language English
Article-Number 012145
Keywords-Plus ALKALI HALIDE CRYSTALS; ELASTIC CONSTANTS; BASIS-SETS; ATOMS
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
Funding-Acknowledgement Russian Foundation for Basic Research {[}04-02-96078, 04-02-16204]
Funding-Text This study was supported in part by the Russian Foundation for Basic Research, project nos. 04-02-96078 and 04-02-16204.
Number-of-Cited-References 13
Usage-Count-Last-180-days 2
Usage-Count-Since-2013 7
Doc-Delivery-Number BJG70