Abstract
We present the results of density functional calculations of the proposed low temperature charge quadrupolar ordering in Ba2MgReO6. Ba2MgReO6 is a spin-orbit-driven Mott insulator with a symmetry-lowering structural phase transition at 33 K and a canted antiferromagnetic ordering of the small (around 0.25 μB) Re magnetic moments at 18 K. The goal of our calculations is to test the existence of the quadrupolar order, and to understand its relationship to the structural and magnetic orders, which we achieve by separately isolating the ordering of the charge, spins, orbital moments, and structure. We find that the charge quadrupole ordering exists, and can be realized in the absence of magnetic ordering. In addition to shedding light on the detailed behavior of Ba2MgReO6, our work provides insight into the intriguing physics of 5d1 double perovskites in general, and illustrates a method for the analysis of magnetic ordering interactions combined with higher orders such as charge quadrupoles.
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