Bulletin of the American Physical Society
2024 APS March Meeting
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session BB04: V: Computational Physics I
11:30 AM–1:30 PM,
Monday, March 4, 2024
Room: Virtual Room 04
Sponsoring
Unit:
DCOMP
Chair: Chenxing Luo, Columbia University; Andre Erpenbeck, Department of Physics, University of Michigan
Abstract: BB04.00004 : Electronic structure and magnetic properties of 3d-substituted double perovskite Bi2NiCrO6
12:30 PM–12:42 PM
Presenter:
Sangam Sharma
(Tri-Chandra Multiple Campus, Tribhuvan University, Kathmandu, Nepal)
Authors:
Sangam Sharma
(Tri-Chandra Multiple Campus, Tribhuvan University, Kathmandu, Nepal)
Himal Neupane
(Tri-Chandra Multiple Campus, Tribhuvan University, Kathmandu, Nepal)
Anita S Belbase
(Tri-Chandra Multiple Campus, Tribhuvan University, Kathmandu, Nepal)
Nar B Thami
(Tri-Chandra Multiple Campus, Tribhuvan University, Kathmandu, Nepal)
Gopi C Kaphle
(Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal)
Dinesh K Yadav
(Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112, USA)
Recently synthesized double perovskite Bi2NiCrO6 with Fm-3m structure is investigated with density functional theory calculation using FP-LAPW approach to evaluate its electronic and magnetic properties. The calculation used the Hubbard U parameter (Ueff = 5eV) to account for the localized nature of 3d orbitals that GGA cannot predict correctly. The compound is found to have a Ferromagnetic ground state, and the energy band gap observed in spin up channel and metallic in spin down channel suggests a half-metallic nature with total magnetic moment of 4 μB per atomic unit. Further, we studied by substituting a series of 3d elements on Ni and Cr sites on the parent material. Replacing Cr site in the parent compound with Ti, Mn, or Ni, the band gap opening in both spin channels is observed, making them semi-conductors with the energy band gap of 0.581 eV, 0.839 eV, and 0.556 eV respectively. Whereas Cr site was replaced with Co and Zn, half-metallic behavior is observed with a majority contribution of Co-t2g and Zn-eg orbitals respectively, in the Fermi level. On substituting Ni site with Mn, Fe, Cu, and Zn are also showed half-metallic behavior with the majority contribution of Cr-t2g orbitals in the Fermi level. Few of these substituted compounds show ferromagnetic to ferrimagnetic ground state transition. These half-metallic compounds can be good candidates for spintronic devices, and semi-conducting compounds can be good candidates for thermal transistors and phototransistors.
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