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      Electronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculations

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      Author(s)
      Koç, H.
      Palaz, S.
      Mamedov, Amirullah M.
      Özbay, Ekmel
      Date
      2019-08-16
      Source Title
      Ferroelectrics
      Print ISSN
      0015-0193
      Electronic ISSN
      1563-5112
      Publisher
      Taylor & Francis
      Volume
      544
      Issue
      1
      Pages
      11 - 19
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      The electronic, mechanical, and optical properties of the Kagome staircase compounds, Mn3V2O8 and Ni3V2O8, have been investigated using the VASP (Vienna ab-initio Simulation Program) that was developed within the density functional theory (DFT). The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The electronic band structures for both compounds and total and partial density of states corresponding to these band structures have been calculated. Spin up (spin down) Eg values for Mn3V2O8 and Ni3V2O8 compounds are 0.77 eV indirect (3.18 direct) and 1.58 eV indirect (0.62 eV) direct, respectively. The band gaps of both compound is in the d-d character. Bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropic factors, sound velocity, and Debye temperature were calculated and interpreted.
      Keywords
      Ab-initio calculation
      Structural properties
      Mechanical properties
      Electronic properties
      Permalink
      http://hdl.handle.net/11693/53459
      Published Version (Please cite this version)
      https://dx.doi.org/10.1080/00150193.2019.1598178
      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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