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http://elar.urfu.ru/handle/10995/27549
Title: | Vibrations induced by different charged oxygen vacancies in quartz-like GeO2 |
Authors: | Kislov, A. N. Zatsepin, A. F. |
Issue Date: | 2013 |
Citation: | Kislov A. N. Vibrations induced by different charged oxygen vacancies in quartz-like GeO2 / A. N. Kislov, A. F. Zatsepin // Computational Materials Science. — 2013. — Vol. 74. — P. 12-16. |
Abstract: | We have studied local configurations and vibrations of oxygen vacancies in different charged states in α-quartz GeO2 by computer simulation. First-principles potential of the Buckingham type has been used in calculations. The investigation of the lattice dynamics in defective crystal is performed using the phonon local density of states. The calculation of the densities of states is facilitated with Lanczos recursion. Frequencies of localized vibrations induced by oxygen vacancies are determined. © 2013 Elsevier B.V. All rights reserved. |
Keywords: | Α-QUARTZ DEFECT STRUCTURE LOCALIZED VIBRATIONS OXYGEN VACANCIES CHARGED OXYGEN VACANCIES CHARGED STATE DENSITIES OF STATE LANCZOS LOCAL CONFIGURATIONS LOCAL DENSITY OF STATE LOCALIZED VIBRATIONS RECURSIONS CALCULATIONS COMPUTER SIMULATION CRYSTAL LATTICES DEFECT STRUCTURES QUARTZ SOLIDS OXYGEN VACANCIES |
URI: | http://elar.urfu.ru/handle/10995/27549 |
SCOPUS ID: | 84876111590 |
WOS ID: | 000321051700002 |
PURE ID: | 922699 |
ISSN: | 0927-0256 |
DOI: | 10.1016/j.commatsci.2013.03.024 |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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