Theory of metallic double perovskites with spin orbit coupling and strong correlations; application to ferrimagnetic Ba2FeReO6

Abstract

We consider a model of the double perovskite Ba2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d double perovskites, strong correlations on the 5d-element (Re) are essential in driving a half-metallic ground state. Incorporating both strong spin-orbit coupling and the Hubbard repulsion on Re leads to a band structure consistent with ab initio calculations. Using our model, we find a large spin polarization at the Fermi level, and obtain a semi-quantitative understanding of the saturation magnetization of Ba2FeReO6, as well as X-ray magnetic circular dichroism data indicating a significant orbital magnetization. Based on the orbital populations obtained in our theory, we predict a specific doping dependence to the tetragonal distortion accompanying ferrimagnetic order. Finally, the combination of a net magnetization and spin-orbit interactions is shown to induce Weyl nodes in the band structure, and we predict a significant intrinsic anomalous Hall effect in hole-doped Ba2FeReO6. The uncovered interplay of strong correlations and spin-orbit coupling lends partial support to our previous work, which used a local moment description to capture the spin wave dispersion found in neutron scattering measurements. Our work is of broad interest for understanding metallic 4d-based and 5d-based double perovskites which are of fundamental interest and of possible relevance to spintronic applications.