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Magnetic phase transition in mott-insulating ferrimagnetic Lu2NiIrO6

ORAL

Abstract

Using the first-principles density functional approach, here, we investigate electronic and magnetic
properties of newly discovered double perovskite Lu2NiIrO6 under the cooperative effect of
Coulomb interaction (U) for Ni-3d and Ir-5d elements and spin orbit coupling (SOC). This system
is ferrimagnetic (FIM) and half-metallic (HM) ground state in generalized gradient approximation
(GGA) and GGA+U, whereas SOC breaks HM and changes it into Mott-insulator with the band gap
of 0.19 eV in close agreement with experimental band gap in the (010)-direction. When Ni is
replaced with Fe, it’s magnetic ground state changes into anti-ferromagnetic (AFM) state with zero
spin magnetization in the unit cell and 1.0 eV band gap in the (100)-direction. Similarly, if Ir-5d
element is replaced with Ru-4d element, its FIM ground state remains unchanged with band gap of
0.47 eV in the (100)-direction.

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Presenters

  • Gopi Kaphle

    Central Department of Physics, Tribhuvan University, Kirtipur-44613, Kathmandu, Nepal, Central Department Of Physics, Tribhuvan University, Kirtipur-44613, kathamndu, Nepal, Central Department of Physics, Tribhuvan University

Authors

  • Govinda Bhandari

    Goldengate International College, Tribhuvan University

  • Gopi Kaphle

    Central Department of Physics, Tribhuvan University, Kirtipur-44613, Kathmandu, Nepal, Central Department Of Physics, Tribhuvan University, Kirtipur-44613, kathamndu, Nepal, Central Department of Physics, Tribhuvan University

  • Dinesh Yadav

    Central Department of Physics, Tribhuvan University

  • Durga Paudyal

    Ames Lab, Iowa State University, Ames Laboratory, Department of Electrical and Computer Engineering, Iowa State University, Ames Laboratory and Department of Electrical and Computer Engineering, Ames Laboratory, Department of Electrical and Computer Engineering, Iowa State University, USA., Ames Laboratory, Department of Electrical and Computer Engineering, Iowa State University, Ames Laboratory, Electrical and Computer Engineering, Iowa State University, Ames Lab, Iowa State University, Ames Laboratory