Orbital magnetization of insulating perovskite transition-metal oxides with a net ferromagnetic moment in the ground state

Article

关键词: DENSITY-FUNCTIONAL THEORY;    POLARIZATION;    SPIN;    MULTIFERROICS;    MAGNETISM;    SYSTEMS;    GAP;   

DOI  :  10.1103/PhysRevB.89.064428

来源: SCIE

【 摘 要 】

Modern theory of the orbital magnetization is applied to the series of prototype insulating perovskite transition metal oxides (orthorhombic YTiO3, LaMnO3, and YVO3, as well as monoclinic YVO3), carrying a net ferromagnetic (FM) moment in the ground state. For these purposes, we use an effective Hubbard-type model, derived from the first-principles electronic structure calculations and describing the behavior of magnetically active states near the Fermi level. The solution of this model in the mean-field Hartree-Fock approximation with the relativistic spin-orbit coupling typically gives us a distribution of the local orbital magnetic moments, which are related to the site-diagonal part of the density matrix (D) over cap by the classical expression mu(0) = -mu Tr-B{(L) over cap(D) over cap}. These moments are usually well quenched by the crystal field. In this work, we evaluate itinerant corrections Delta M to the net FM moment, suggested by the modern theory. We show that these corrections are small and in most cases can be neglected. Nevertheless, the most interesting aspect of our analysis is that, even for these compounds, which are frequently regarded as prototype Mott insulators, the itinerant corrections reveal a strong k dependence in the reciprocal space, following the behavior of Chern invariants. Therefore, the small value of Delta M is the result of strong cancellation of relatively large contributions, coming from different parts of the Brillouin zone. We discuss details as well as possible implications of this cancellation, which depends on the crystal structure as well as the type of the magnetic ground state.

【 授权许可】

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