Theoretical analysis of single-ion anisotropy in $d^3$ Mott insulators

An effective spin model for Mott insulators is determined by the symmetries involved among magnetic sites, electron fillings, and their interactions. Such a spin Hamiltonian offers insight to mechanisms of magnetic orders and magnetic anisotropy beyond the Heisenberg model. For a spin moment S bigger than 1/2, single-ion anisotropy is in principle allowed. However, for $d^3$ Mott insulators with large cubic crystal field splitting, the single-ion anisotropy is absent within the LS coupling, despite S = 3/2 local moment. On the other hand, preferred magnetic moment directions in $d^3$ materials have been reported, which calls for a further theoretical investigation. Here we derive the single-ion anisotropy interaction using the strong-coupling perturbation theory. The cubic crystal field splitting including $e_g$ orbitals, trigonal distortions, Hund's coupling, and spin-orbit coupling beyond the LS scheme are taken into account. For compressed distortion, the spin-orbit coupling at magnetic sites can favor either the easy-axis or the easy-plane while that of anions leads to easy-axis anisotropy. We apply the theory on $\rm{CrX}_3$ with X = Cl and I, and show the dependence of the single-ion anisotropy on the strength of the spin-orbit couplings of both magnetic and anion sites. Significance of the single-ion anisotropy in ideal two-dimensional magnets is also discussed.

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