.Modeling of lattice structure and dynamics of Ge doped alpha-quartz / Kislov A. N.,Mikhailovich A. P.,Zatsepin A. F. // COMPUTATIONAL MATERIALS SCIENCE. - 2014. - V. 95, l. . - P. 276-279.

ISSN/EISSN:

0927-0256 / 1879-0801

Type:

Article

Abstract:

Atomic structure and localized vibrations of alpha-SiO2:Ge was studied using computer modeling techniques. The simulation was carried out by the lattice dynamics calculation of the symmetrized local density of vibrational states. The modeling is based upon a Buckingham type potential. Calculations of the equilibrium structure were done with a lattice energy minimization code. Frequencies of localized symmetrized vibrations induced by Ge impurities are identified. The movements of atoms located near Ge impurity are analyzed and their contribution into localized vibrations of different type is evaluated. (C) 2014 Elsevier B.V. All rights reserved.

Author keywords:

Quartz alpha-quartz; Defect structure; Germanium impurity; Phonon spectra; Localized vibrations MOLECULAR-DYNAMICS; POINT-DEFECT; SPECTRA; PRESSURE; CRYSTALS; SIO2

DOI:

10.1016/j.commatsci.2014.07.01

Web of Science ID:

ISI:000343781700037

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1879-0801
Keywords-Plus	MOLECULAR-DYNAMICS; POINT-DEFECT; SPECTRA; PRESSURE; CRYSTALS; SIO2
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
Number-of-Cited-References	22
Usage-Count-Since-2013	11
Journal-ISO	Comput. Mater. Sci.
Doc-Delivery-Number	AR7TC