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|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.
|Publisher:||IOP Publishing Ltd|
|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.|
AB INITIO CALCULATIONS
BAND GAP WIDTH
DENSITIES OF STATE
FIRST PRINCIPLE CALCULATIONS
STRUCTURAL DATA MODEL
|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|
|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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