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


YILDIZ B., ERKİŞİ A., SÜRÜCÜ G.

Turkish Physical Society 35.nd International Physics Congress, Bodrum, Turkey, Turkey, 4 - 08 September 2019 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Doi Number: 10.1063/1.5135439
  • City: Bodrum, Turkey
  • Country: Turkey

Abstract

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 (E-g = 1.71 eV for VFe2O4 and E-g = 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.