Long-range magnetic interaction and frustration in double perovskite Sr${}_2$NiIrO${}_6$

Abstract

Sr${}_2$NiIrO${}_6$ would be a ferromagnetic (FM) insulator in terms of the common superexchange mechanism between the first nearest neighboring (1NN) magnetic ions Ni${}^{2+}$ ($t_{2g}^6{e}_g^2$) and Ir${}^{6+}$ ($t_{2g}^3$). However, the observed antiferromagnetic (AF) order questions this viewpoint. In this work, we present first-principles calculations and find that while the 1NN Ni${}^{2+}$-Ir${}^{6+}$ exchange is indeed FM, the 2NN and 3NN couplings in the fcc Ir (and Ni) sublattice are AF. Moreover, the 2NN AF Ir-Ir coupling turns out to be even stronger than the 1NN FM Ni-Ir coupling, thus giving rise to a magnetic frustration. Sr${}_2$NiIrO${}_6$ hence becomes a distorted low-temperature antiferromagnet. Naturally, a very similar magnetic property in Sr${}_2$ZnIrO${}_6$ can be explained by the frustrated AF coupling in the fcc Ir${}^{6+}$ sublattice. This work highlights the long-range magnetic interaction of the delocalized $5d$ electrons, and also addresses why the spin-orbit coupling is ineffective here.

arXiv comment5 pages, 5 figures, 1 table

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Cited by in corpus (8)

• Unraveling the nature of magnetism of the 5${\mathbf{d}}^4$ double perovskite Ba${}_2$YIrO${}_6$
• Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
• Contrasting electronic states of RuI3 and RuCl3
• Magnetic frustration in the cubic double perovskite Ba2NiIrO6
• Varying magnetism in the lattice distorted Y2NiIrO6 and La2NiIrO6
• The Co${}^{2+}$-Ir${}^{5+}$ orbital hybridization in LaCaCoIrO${}_6$ double perovskite
• Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites ${\text{Ca}}_2{\text{TMIrO}}_6$ (TM=Fe, Co) through first principles study
• Crystal Growth of a New 8H Perovskite Sr8Os6.3O24 Exhibiting High TC Ferromagnetism