Ab Initio Calculation of the Electronic Structure of a Solid Solution of Strontium-Bismuth Molybdat
| Autor: | E. V. Sokolenko, Z A Mikhaylovskaya, E S Buyanova, G V Slusarev |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
AB INITIO CALCULATIONS
History Materials science TUNGSTATE MINERALS Ab initio ELECTRONIC STRUCTURE chemistry.chemical_element ENERGY GAP Electronic structure Education Bismuth STRONTIUM MOLYBDENUM COMPOUNDS REFLECTION SPECTRUM CALCULATED VALUES Strontium BISMUTH COMPOUNDS BAND GAP WIDTH ELECTRONIC.STRUCTURE BISMUTH STRUCTURAL DATA MODEL Computer Science Applications DENSITIES OF STATE CALCULATIONS chemistry Physical chemistry STRONTIUM COMPOUNDS CATIONIC VACANCY FIRST PRINCIPLE CALCULATIONS Solid solution |
| Zdroj: | J. Phys. Conf. Ser. Journal of Physics: Conference Series |
| Popis: | 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. 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. |
| Databáze: | OpenAIRE |
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