The mechanical and electronic properties of spinel oxides VX2O4 (X = Mn and Fe) by first principle calculations


Ylldlz B., Erkişi A., SÜRÜCÜ G.

Turkish Physical Society 35th International Physics Congress, TPS 2019, Konacik-Bodrum, Turkey, 4 - 08 September 2019, vol.2178 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 2178
  • Doi Number: 10.1063/1.5135439
  • City: Konacik-Bodrum
  • Country: Turkey

Abstract

© 2019 Author(s).We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the mechanical properties and the electronic behavior of Vanadium based Spinel Oxides VX2O4 (X=Mn and Fe) which conform Fm-3m space group with 225 space number and are promising good candidates for spintronic applications due to their half-metallic band gaps (Eg=1.71 eV for VFe2O4 and Eg = 0.53 eV for VMn2O4) in the plotted spin-polarized electronic band structure. Also, the calculated negative formation enthalpies indicate that these materials have thermodynamic stability and structural synthesizability. Additionally, the calculated elastic constants by using stress-strain approach indicate mechanical stability of above-mentioned materials.