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|Title:||Atomic vibrations in alpha-quartz with silicon vacancies|
|Authors:||Kislov, A. N.|
Zatsepin, A. F.
|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.|
CRYSTAL ATOMIC STRUCTURE
|Conference name:||2017 International Conference on Mechanical Engineering and Applied Composite Materials, MEACM 2017|
|Conference date:||23 November 2017 through 24 November 2017|
|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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