English

Exchange interactions, Jahn-Teller coupling, and multipole orders in pseudospin one-half $5\boldsymbol{d}^\mathbf{2}$ Mott insulators

Strongly Correlated Electrons 2021-08-25 v1

Abstract

We develop a microscopic theory of multipole interactions and orderings in 5d2d^2 transition metal ion compounds. In a cubic environment, the ground state of 5d2d^2 ions is a non-Kramers EgE_g doublet, which is nonmagnetic but hosts quadrupole and octupole moments. We derive pseudospin one-half Hamiltonians describing various spin-orbital exchange processes between these ions. Direct overlap of the t2gt_{2g} orbitals results in bond-dependent pseudospin interactions similar to those for ege_g orbitals in manganites. The superexchange process via oxygen ions generates new types of pairwise interactions. In perovskites with 180^\circ bonding, we find nearly equal mixture of Heisenberg and ege_g orbital compass couplings. The 90^\circ superexchange in compounds with edge-shared octahedra is most unusual: despite highly anisotropic shapes of the EgE_g wavefunctions, the pseudospin interactions have no bond dependence and show instead a hidden SU(2) symmetry, which equally supports quadrupole and octupole orders. We consider the EgE_g pseudospin models on various lattices and obtain their ground state properties using analytical, classical Monte Carlo, and exact diagonalization methods. On the honeycomb lattice, we observe a duality with the extended Kitaev model, and uncover a critical point where the quadrupole and octupole states are exactly degenerate. On the triangular lattice, an exotic pseudospin state, corresponding to the coherent superposition of vortex-type quadrupole and ferri-type octupole orders, is realized due to geometrical frustration. We also consider Jahn-Teller coupling effects and lattice mediated interactions between EgE_g pseudospins. Possible implications of the results for recent experiments on double perovskite osmates are discussed, including effects of local distortions on the pseudospin wavefunctions and interactions.

Keywords

Cite

@article{arxiv.2105.09334,
  title  = {Exchange interactions, Jahn-Teller coupling, and multipole orders in pseudospin one-half $5\boldsymbol{d}^\mathbf{2}$ Mott insulators},
  author = {Giniyat Khaliullin and Derek Churchill and P. Peter Stavropoulos and Hae-Young Kee},
  journal= {arXiv preprint arXiv:2105.09334},
  year   = {2021}
}

Comments

13 pages, 5 figures

R2 v1 2026-06-24T02:16:32.347Z