Mott Transition in GdMnO3: an Ab Initio Study

Condensed Matter
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Abstract

Orthorhombic GdMnO3 is studied using density functional theory considering the pseudo-potential plane-wave method within local-spin-density approximation, LSDA. The electronic band structure and density of states, for several hydrostatic pressures, are studied. The Mott transition was observed at 60 GPa. Calculated lattice parameters are close to the experimental measurements, and some indirect band gaps (S→Γ) were obtained within the LSDA level of calculation, between the occupied O-2p and unoccupied Gd-4f states. The variation of the gap reduces with increasing pressure, being well fitted to a quadratic function.

Keywords

Ab initio Magnetoelectric Manganites 

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Copyright information

© Sociedade Brasileira de Física 2018

Authors and Affiliations

  1. 1.GRUMA—Grupo de Magnetoeletricidade, Departamento de FísicaUniversidade Estadual do MaranhãoSão LuísBrazil
  2. 2.Centro de Educação e SaúdeUniversidade Federal de Campina GrandeCuitéBrazil

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