Untangling the structural, magnetic dipole, and charge multipolar orders in Ba2MgReO6
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2021-10
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Journal Article
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Abstract
We present a density functional theory study of the low-temperature structural, magnetic, and proposed chargequadrupolar ordering in the double perovskite, 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 5d1 Re magnetic moments at 18 K. Our calculations confirm the existence of the proposed charge quadrupolar order and reveal an additional, previously hidden, ordered charge quadrupolar component. By separately isolating the structural distortions and the orientations of the magnetic dipoles, we determine the relationship between the charge quadrupolar, structural, and magnetic orders, finding that either a local structural distortion or a specific
magnetic dipole orientation is required to lower the symmetry and enable the existence of charge quadrupoles.
Our paper establishes the crystal structure–magnetic dipole–charge multipole relationship in Ba2MgReO6 and
related 5d1 double perovskites, and illustrates a method for separating and analyzing the contributions and
interactions of structural, magnetic, and charge orders beyond the usual dipole level.
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published
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5 (10)
Pages / Article No.
104410
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American Physical Society
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03903 - Spaldin, Nicola A. / Spaldin, Nicola A.
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810451 - Hidden, entangled and resonating orders/HERO (EC)