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      Electronic band structure of rare-earth ferroelastics: theoretical investigations

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      Author(s)
      Şimşek, Ş.
      Uğur, G.
      Uğur, Ş.
      Mamedov, Amirullah M.
      Özbay, Ekmel
      Date
      2018
      Source Title
      Journal of Optoelectronics and Advanced Materials
      Print ISSN
      1454-4164
      Publisher
      National Institute of Optoelectronics
      Volume
      20
      Issue
      1-2
      Pages
      69 - 73
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      In the present work, the electronic band structure and optical properties of RE2(MoO4)3 are investigated. The ground state energies and electronic structures were calculated using density functional theory (DFT) within the generalized-gradient approximation (GGA). The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were also calculated. The main structure element in all our of compounds is the MoO4 tetrahedron. The presence of the MoO4 tetrahedra in the lattice of Gd2(MoO4)3, the similarity of the band structure and optical spectra of Gd2(MoO4)3 to those other tetraoxyanions of molybdenium demonstrate an important role of the MoO4 tetrahedra in the formation of the energy spectrum of Gd2(MoO4)3and other RE2(MoO4)3 compounds. This means that the MoO4 tetrahedra determine the lower edge of the conduction band and the upper edge of the valence band, and the conduction band is split into two subbands. The optical properties of RE2(MoO4)3 are in good agreement with this conclusion and previous experimental data.
      Keywords
      Ab initio calculation
      Electronic structure
      Optical properties
      Rare-earth ferroelastics
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      http://hdl.handle.net/11693/50475
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      • 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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