Magnetic frustration in the cubic double perovskite Ba2NiIrO6

Ke Yang, Wenjing Xu, Di Lu, Yuxuan Zhou, Lu Liu, Yaozhenghang Ma, Guangyu Wang, and Hua Wu
Phys. Rev. B 105, 184413 – Published 13 May 2022

Abstract

Hybrid transition metal oxides continue to attract attention due to their multiple degrees of freedom (e.g., lattice, charge, spin, and orbital) and versatile properties. Here we investigate the magnetic and electronic properties of the newly synthesized double perovskite Ba2NiIrO6 using crystal-field theory, superexchange model analysis, density functional calculations, and parallel tempering Monte Carlo (PTMC) simulations. Our results indicate that Ba2NiIrO6 has the Ni2+ (t2g6eg2)-Ir6+ (t2g3) charge states. The first nearest-neighboring Ni2+Ir6+ ions prefer a ferromagnetic coupling, as expected from the Goodenough-Kanamori-Anderson rules, which contradicts the experimental antiferromagnetic (AF) order in Ba2NiIrO6. We find that the strong second nearest-neighboring (2NN) AF couplings are frustrated in the fcc sublattices, and they play a major role in determining the observed AF ground state. We also prove that the Jeff = 3/2 and Jeff = 1/2 states induced by spin-orbit coupling, which would be manifested in low-dimensional (e.g., layered) iridates, are, however, not the case for cubic Ba2NiIrO6. Our PTMC simulations show that when the long-range (2NN and 3NN) AF interactions are included, an AF transition with TN = 66 K would be obtained, and it is well comparable with the experimental 51 K. Meanwhile, we propose a possible 2×2×2 noncollinear AF structure for Ba2NiIrO6.

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  • Received 11 March 2022
  • Accepted 4 May 2022

DOI:https://doi.org/10.1103/PhysRevB.105.184413

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Ke Yang1,2,3, Wenjing Xu1, Di Lu3, Yuxuan Zhou3, Lu Liu3, Yaozhenghang Ma3, Guangyu Wang3, and Hua Wu3,2,4,*

  • 1College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
  • 2Shanghai Qi Zhi Institute, Shanghai 200232, China
  • 3Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, China
  • 4Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China

  • *Corresponding author: wuh@fudan.edu.cn

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Issue

Vol. 105, Iss. 18 — 1 May 2022

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