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      Elastic and optical properties of sillenites: First principle calculations

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      Author(s)
      Koç, H.
      Palaz, S.
      Şimşek, Ş.
      Mamedov, Amirullah M.
      Özbay, Ekmel
      Date
      2020-04
      Source Title
      Ferroelectrics
      Print ISSN
      0015-0193
      Publisher
      Taylor & Francis
      Volume
      57
      Issue
      1
      Pages
      98 - 104
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.
      Keywords
      Ab initio calculation
      Electronic structure
      Mechanical properties
      Optical properties
      Permalink
      http://hdl.handle.net/11693/75637
      Published Version (Please cite this version)
      https://doi.org/10.1080/00150193.2020.1713354
      Collections
      • Department of Electrical and Electronics Engineering 4011
      • Department of Physics 2550
      • Institute of Materials Science and Nanotechnology (UNAM) 2258
      • Nanotechnology Research Center (NANOTAM) 1179
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