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      Electronic properties of spin excitation in multiferroics with a spinel structure: first principles calculation

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      Author(s)
      Koç, H.
      Palaz, S.
      Mamedov, Amirullah M.
      Özbay, Ekmel
      Date
      2019-06-04
      Source Title
      Ferroelectrics
      Print ISSN
      0015-0193
      Electronic ISSN
      1563-5112
      Publisher
      Taylor & Francis
      Volume
      539
      Issue
      1
      Pages
      41 - 49
      Language
      English
      Type
      Article
      Item Usage Stats
      153
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      188
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      Abstract
      In the present work, the structural, electronic and mechanical properties of LiVCuO4 and LiCu2O4 spinel type multiferroics have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The structural optimization of these multiferroics compounds has been performed by using VASP-code, and the lattice parameters and magnetic moments have been calculated. From our calculation, it has been determined that the LiVCuO4 compound is a narrow band gap semiconductor, while the LiCu2O4 compound is metallic in nature. Considering the spin states from the electronic band structure and density of the state (DOS) of the LiVCuO4 compound, it has been identified that Eg=1.87 eV for spin up and Eg=0.37 eV for spin down. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work.
      Keywords
      Spinel type multiferroics
      Ab-initio calculations
      Mechanical properties
      Electronic properties
      Permalink
      http://hdl.handle.net/11693/53454
      Published Version (Please cite this version)
      https://dx.doi.org/10.1080/00150193.2019.1570010
      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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