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Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa

Sousa, O.M. ; Lima, J.S. ; Lima, A.F. ; Lalic, M.V.

Journal of magnetism and magnetic materials, 2019-08, Vol.484, p.21-30 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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  • Título:
    Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa
  • Autor: Sousa, O.M. ; Lima, J.S. ; Lima, A.F. ; Lalic, M.V.
  • Assuntos: Antiferromagnetism ; Cobalt oxides ; Crystal structure ; Density functional theory ; DFT study ; Electronic structure ; High pressure ; Magnetic moments ; Magnetic properties ; Magnetism ; Phase transition ; Phase transitions ; Pressure dependence ; Spinel ; Spinel Co3O4
  • É parte de: Journal of magnetism and magnetic materials, 2019-08, Vol.484, p.21-30
  • Descrição: •The Co3O4 at high pressures is studied by DFT with GGA and Becke-Johnson potential.•At P = 0, the calculated structural and electronic properties agree with experiment.•At 0 < P < 30 GPa, it is concluded that the inverse spinel phase cannot be formed.•At P = 10.7 GPa, a transition from normal spinel to nonmagnetic spinel phase occurs.•Possibility of tuning the electronic and magnetic properties by pressure is shown. A thorough theoretical study of the spinel Co3O4 compound subjected to pressures from 0 to 30 GPa has been performed by using density functional theory and by probing different exchange-correlation (XC) potentials to depict the experimental facts. It is found that GGA-PBE XC functional correctly describes the structural properties of the antiferromagnetic normal-spinel phase at P = 0, while the Becke-Johnson XC potential correctly describes its electronic structure and the gap of 0.76–0.82 eV, reported in the most recent experimental studies. It is concluded that the inverse-spinel phase does not form within the investigated pressure range. Instead, it is found that the Co3O4 exhibits a phase transition at the pressure of 10.7 GPa, maintaining its global crystal structure but exhibiting different local structural characteristics (CoO bond lengths, oxygen positions) and changing its electronic and magnetic properties. At this pressure, the band gap exhibits a sudden drop and the magnetic moment of the tetrahedral Co completely disappears, so the compound undergoes a phase transition from normal-spinel antiferromagnetic phase to spinel non-magnetic phase. While electronic and magnetic properties of the Co3O4 under pressure were not investigated experimentally yet, its pressure dependent structural properties agree well with the most recent experimental study.
  • Editor: Amsterdam: Elsevier B.V
  • Idioma: Inglês
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