Magnetic frustration in the cubic double perovskite Ba2NiIrO6

Ke Yang; Wenjing Xu; Di Lu; Yuxuan Zhou; Lu Liu; Yaozhenghang Ma; Guangyu Wang; Hua Wu

doi:10.1103/PhysRevB.105.184413

paper

Magnetic frustration in the cubic double perovskite Ba2NiIrO6

arXiv:2205.03049 · doi:10.1103/PhysRevB.105.184413

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 Ba $_{2}$ NiIrO $_{6}$ , using crystal field theory, superexchange model analysis, density functional calculations, and parallel tempering Monte Carlo (PTMC) simulations. Our results indicate that Ba $_{2}$ NiIrO $_{6}$ has the Ni $^{2 +}$ ( $t_{2 g}^{6} e_{g}^{2}$ )-Ir $^{6 +}$ ( $t_{2 g}^{3}$ ) charge states. The first nearest-neighboring (1NN) Ni $^{2 +}$ -Ir $^{6 +}$ ions prefer a ferromagnetic (FM) coupling as expected from the Goodenough-Kanamori-Anderson rules, which contradicts the experimental antiferromagnetic (AF) order in Ba $_{2}$ NiIrO $_{6}$ . We find that the strong 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 $J_{eff}$ = 3/2 and $J_{eff}$ = 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 Ba $_{2}$ NiIrO $_{6}$ . Our PTMC simulations show that when the long-range (2NN and 3NN) AF interactions are included, an AF transition with $T_{N}$ = 66 K would be obtained and it is well comparable with the experimental 51 K. Meanwhile, we propose a possible 2 $\times$ 2 $\times$ 2 noncollinear AF structure for Ba $_{2}$ NiIrO $_{6}$ .

6 pages, 8 figures, 1 table

Magnetic frustration in the cubic double perovskite Ba2NiIrO6

Abstract

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