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Using first-principles calculations, the structural, electronic and magnetic properties of hetero-tri-spin of 3d-4f-5d based RE2TMIrO6 (RE = Gd, Dy and Ho & TM = Co and Ni) double perovskite systems with generalised gradient approximation (GGA) along with Hubbard parameter (U) i.e., GGA + U approach. The electronic transport study claims that half-metallic behaviour is observed along with ferrimagnetic ordering of sublattices in the ground states. The effects of U on the ground state structural parameters as well as the electronic band gap are also investigated. Rare-earth element of 4f orbitals show a major contribution near to the fermi level whereas, the Ir (5d)-O (2p) strong hybridization yields to the narrow band gap. The interaction of 3d-4f spin states gives rise to the splitting on HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) bands located at (1/2,0,1/2) and (1/2,0,1/2) increases the superimpose of bands. The occurrence of Jahn-Teller distortion in non-linear octahedral and tetrahedral complex systems plays a pivotal role in reducing symmetry and influencing the transport behaviour.

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Magnetic and Transport Behaviour Study on Rare-Earth Based RE2TMIrO6 (RE = Gd, Dy and Ho & TM = Co and Ni) Double Perovskite Systems: DFT Calculations

  • 会议论文

  • 发表日期：

    2025年

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  • Debasmita Bala,
  • Bheema Lingam Chittari,
  • Krishnamurthy Jyothinagaram

摘要

Using first-principles calculations, the structural, electronic and magnetic properties of hetero-tri-spin of 3d-4f-5d based RE2TMIrO6 (RE = Gd, Dy and Ho & TM = Co and Ni) double perovskite systems with generalised gradient approximation (GGA) along with Hubbard parameter (U) i.e., GGA + U approach. The electronic transport study claims that half-metallic behaviour is observed along with ferrimagnetic ordering of sublattices in the ground states. The effects of U on the ground state structural parameters as well as the electronic band gap are also investigated. Rare-earth element of 4f orbitals show a major contribution near to the fermi level whereas, the Ir (5d)-O (2p) strong hybridization yields to the narrow band gap. The interaction of 3d-4f spin states gives rise to the splitting on HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) bands located at (1/2,0,1/2) and (1/2,0,1/2) increases the superimpose of bands. The occurrence of Jahn-Teller distortion in non-linear octahedral and tetrahedral complex systems plays a pivotal role in reducing symmetry and influencing the transport behaviour.