Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/112019
Title: Ab Initio Calculation of the Electronic Structure of a Solid Solution of Strontium-Bismuth Molybdat
Authors: Sokolenko, E. V.
Buyanova, E. S.
Mikhaylovskaya, Z. A.
Slusarev, G. V.
Issue Date: 2021
Publisher: IOP Publishing Ltd
IOP Publishing
Citation: Ab Initio Calculation of the Electronic Structure of a Solid Solution of Strontium-Bismuth Molybdat / E. V. Sokolenko, E. S. Buyanova, Z. A. Mikhaylovskaya et al. // Journal of Physics: Conference Series. — 2021. — Vol. 2094. — Iss. 2. — 22043.
Abstract: Scheelite-like compounds based on SrMoO4 have been studied. Based on X–ray structural data, models of Sr1-3xBi2xMoO4 structures (x=0.2125) are constructed, at x≥0.175, a superstructural ordering is observed associated with the location of cationic vacancies. From the first principles, calculations of the density of states in the vicinity of the forbidden zone are performed. The calculated values of the band gap width were compared with the values obtained from the reflection spectra. © 2021 Institute of Physics Publishing. All rights reserved.
Keywords: BISMUTH
BISMUTH COMPOUNDS
CALCULATIONS
ELECTRONIC STRUCTURE
ENERGY GAP
MOLYBDENUM COMPOUNDS
STRONTIUM
TUNGSTATE MINERALS
AB INITIO CALCULATIONS
BAND GAP WIDTH
CALCULATED VALUES
CATIONIC VACANCY
DENSITIES OF STATE
ELECTRONIC.STRUCTURE
FIRST PRINCIPLE CALCULATIONS
REFLECTION SPECTRUM
STRUCTURAL DATA MODEL
STRONTIUM COMPOUNDS
URI: http://hdl.handle.net/10995/112019
Access: info:eu-repo/semantics/openAccess
Conference name: 3rd International Scientific Conference on Applied Physics, Information Technologies and Engineering, APITECH-III 2021
Conference date: 24 September 2021 through 3 October 2021
SCOPUS ID: 85122010448
PURE ID: 29213377
ISSN: 1742-6588
metadata.dc.description.sponsorship: The work was carried out using the equipment of the Centre for Collective Use of the North Caucasus Federal University with the financial support of the Ministry of Education and Science of Russia, the unique identifier of the project RF-2296.61321X0043 (agreement No. 075-15-2021-672). The synthesis, certification and experimental determination of the functional characteristics of the materials was carried out with the support of the grant of the Russian Research Foundation 20-73-10048.
RSCF project card: 20-73-10048
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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