Vibrations induced by different charged oxygen vacancies in quartz-like GeO2 / Kislov A. N.,Zatsepin A. F. // COMPUTATIONAL MATERIALS SCIENCE. - 2013. - V. 74, l. . - P. 12-16.

ISSN/EISSN:

0927-0256 / нет данных

Type:

Article

Abstract:

We have studied local configurations and vibrations of oxygen vacancies in different charged states in alpha-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. (c) 2013 Elsevier B.V. All rights reserved.

Author keywords:

alpha-Quartz; Oxygen vacancies; Defect structure; Localized vibrations CRYSTALS; SPECTRA; POLYMORPHS; PRESSURE; AL2O3

DOI:

10.1016/j.commatsci.2013.03.02

Web of Science ID:

ISI:000321051700002

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	CRYSTALS; SPECTRA; POLYMORPHS; PRESSURE; AL2O3
Research-Areas	Materials Science
Web-of-Science-Categories	Materials Science, Multidisciplinary
Author-Email	a.n.kislov@ustu.ru
ResearcherID-Numbers	Zatsepin, Anatoly/L-7335-2016
ORCID-Numbers	Zatsepin, Anatoly/0000-0001-9539-2403
Funding-Acknowledgement	Russian Foundation for Basic Research {[}13-08-00568]
Funding-Text	This study was supported by the Russian Foundation for Basic Research (Project No. 13-08-00568).
Number-of-Cited-References	24
Usage-Count-Since-2013	11
Journal-ISO	Comput. Mater. Sci.
Doc-Delivery-Number	173AZ