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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.

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Funding

This work was supported by the Brazilian Research Agencies CAPES (Project No. 1099-11-3) and FAPEMA (Project No. 287/14, 2584/14, 3022/14, 798/16) during the development of the work.

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Authors and Affiliations

  1. GRUMA—Grupo de Magnetoeletricidade, Departamento de Física, Universidade Estadual do Maranhão, Campus Universitário Paulo VI, São Luís, Maranhão, 65055-970, Brazil

    W. S. Ferreira & E. Moreira

  2. Centro de Educação e Saúde, Universidade Federal de Campina Grande, Campus Cuité, Cuité, Paraíba, 58175-000, Brazil

    N. F. Frazão

Authors
  1. W. S. Ferreira
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  2. E. Moreira
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  3. N. F. Frazão
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Correspondence to W. S. Ferreira.

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Ferreira, W.S., Moreira, E. & Frazão, N.F. Mott Transition in GdMnO3: an Ab Initio Study. Braz J Phys 48, 126–129 (2018). https://doi.org/10.1007/s13538-018-0555-y

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  • DOI: https://doi.org/10.1007/s13538-018-0555-y

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