Competing multipolar orders in a face-centered cubic lattice: Application to the osmium double perovskites

Abstract

In 5$d^2$ Mott insulators with strong spin-orbit coupling, the lowest pseudospin states form a non-Kramers doublet, which carries quadrupolar and octupolar moments. A family of double perovskites where magnetic ions form a face-centered cubic (fcc) lattice was suggested to unveil an octupolar order offering a rare example in $d$-orbital systems. The proposed order requires a ferromagnetic (FM) octupolar interaction, since the antiferromagnetic (AFM) Ising model is highly frustrated on the fcc lattice. A microscopic model was recently derived for various lattices: for an edge-sharing octahedra geometry, AFM Ising octupolar and bond-dependent quadrupolar interactions were found when only dominant inter- and intraorbital hopping integrals were taken into account. Here we investigate all possible intra- and interorbital exchange processes and report that interference of two intraorbital exchanges generates a FM octupolar interaction. Applying the strong-coupling expansion results together with tight-binding parameters obtained by density functional theory, we estimate the exchange interactions for the osmium double perovskites, Ba${}_2$BOsO${}_6$ (B=Mg,Cd, and Ca). Using classical Monte Carlo simulations, we find that these systems are close to the phase boundary between AFM type-I quadrupole and FM octupole orders. We also find that exchange processes beyond second-order perturbation theory including virtual processes via pseudospin-triplet states may stabilize an octupolar order.

10 pages, 6 figures, published version

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• Quadrupole partial orders and triple-$q$ states on the face-centered cubic lattice
• Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba${}_2$NaOsO${}_6$
• Material-based analysis of spin-orbital Mott insulators