Please use this identifier to cite or link to this item: http://hdl.handle.net/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://hdl.handle.net/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, проиндексированные в SCOPUS и WoS CC

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