Abstract
We report the structural, magnetic and electronic properties of cubic MnV2O4 with two magnetic phases ferrimagnetic (FIM) and non-magnetic (NM) using the density functional theory. Among the studied phases of MnV2O4 the minimum energy phase is ferrimagnetic phase with all Mn and V atoms consist down spin and up spin respectively. Distorted octahedral geometry with angular distortion of 6° is observed in FIM phase from the perfect octahedron, which is more than the NM magnetic phase. The bond lengths reduce in the case of NM phase of MnV2O4 compared to NM phase. Projected density of states analysis shows that the metallic behaviour in spin up configuration of FIM phase is due to the V-3d orbitals, while spin down configuration shows the semiconducting behaviour, which concludes that FIM phase is semi metallic in nature.
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