Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/75343
Title: Atomic vibrations in alpha-quartz with silicon vacancies
Authors: Kislov, A. N.
Zatsepin, A. F.
Issue Date: 2018
Publisher: Institute of Physics Publishing
Citation: Kislov A. N. Atomic vibrations in alpha-quartz with silicon vacancies / A. N. Kislov, A. F. Zatsepin // IOP Conference Series: Materials Science and Engineering. — 2018. — Vol. 307. — Iss. 1. — 12043.
Abstract: A study of atomic structures and localized symmetrized vibrations in α-quartz with silicon vacancies in different charge states is presented. This study is performed by computer modeling on the basis of the first-principle type potentials. The equilibrium structures are optimized by minimizing the lattice energy. The phonon symmetrized local densities of states are calculated by means of a recursion method. Moreover, frequencies of localized vibrations of A- and B-symmetries induced by silicon vacancies are determined. The results are discussed in comparative manner for the silicon vacancy in three charge states. © Published under licence by IOP Publishing Ltd.
Keywords: COMPOSITE MATERIALS
QUARTZ
SILICON
VACANCIES
ATOMIC VIBRATION
COMPUTER MODELING
EQUILIBRIUM STRUCTURES
FIRST PRINCIPLES
LATTICE ENERGIES
LOCAL DENSITY
RECURSION METHODS
SILICON VACANCIES
CRYSTAL ATOMIC STRUCTURE
URI: http://hdl.handle.net/10995/75343
metadata.dc.rights: info:eu-repo/semantics/openAccess
Conference name: 2017 International Conference on Mechanical Engineering and Applied Composite Materials, MEACM 2017
Conference date: 23 November 2017 through 24 November 2017
SCOPUS ID: 85043285138
WOS ID: WOS:000446174600043
PURE ID: 7034152
ISSN: 1757-8981
DOI: 10.1088/1757-899X/307/1/012043
metadata.dc.description.sponsorship: The work was supported by the Ministry of Education and Science of the Russian Federation (Government task № 3.1485.2017/4.6) and Act 211 of RF Government, contract № 02.A03.21.0006.
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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