Untangling the structural, magnetic dipole, and charge multipolar orders in Ba${}_2$MgReO${}_6$

Abstract

We present a density functional theory study of the low-temperature structural, magnetic, and proposed charge-quadrupolar ordering in the double perovskite, Ba${}_2$MgReO${}_6$. Ba${}_2$MgReO${}_6$ is a spin-orbit-driven Mott insulator with a symmetry-lowering structural phase transition at 33\,K and a canted antiferromagnetic ordering of $5d^1$ Re magnetic moments at 18\,K. Our calculations confirm the existence of the proposed charge quadrupolar order and discover 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 work establishes the crystal structure -- magnetic dipole -- charge multipole relationship in Ba${}_2$MgReO${}_6$ and related 5$d^1$ 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.

References in corpus (9)

• Spin-orbit-entangled electronic phases in 4$d$ and 5$d$ transition-metal compounds
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Novel Magnetism and Local Symmetry Breaking in a Mott Insulator with Strong Spin Orbit Interactions
• Detection of multipolar orders in the spin-orbit-entangled 5d Mott insulator Ba2MgReO6
• Hidden order and beyond: an experimental-theoretical overview of the multifaceted behavior of URu${}_2$Si${}_2$
• Successive Symmetry Breaking in a Jeff = 3/2 Quartet in the Spin-Orbit Coupled Insulator Ba2MgReO6
• First-Principles Theory of Multipolar Order in Neptunium Dioxide
• Hidden, entangled and resonating order
• Possible quadrupole order in tetragonal Ba2CdReO6 and chemical trend in the ground states of 5d1 double perovskites

Cited by in corpus (17)

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• Spin-orbit-lattice entangled state in A${}_2$MgReO${}_6$ (A = Ca, Sr, Ba) revealed by resonant inelastic X-ray scattering
• The origin of magnetism in a supposedly nonmagnetic osmium oxide
• Hidden orders in spin-orbit entangled correlated insulators
• Interplay of superexchange and vibronic effects in the hidden order of Ba${}_2$MgReO${}_6$ from first principles
• Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba${}_2$NaOsO${}_6$
• Exploring energy landscapes of charge multipoles using constrained density functional theory
• Phonon-driven multipolar dynamics in a spin-orbit coupled Mott insulator
• Multiple-$q$ dipole-quadrupole instability in spin-1 triangular-lattice systems
• Experimental and theoretical thermodynamic studies in Ba${}_2$MgReO${}_6$ -- the ground state in the context of Jahn-Teller effect
• Dynamic Jahn-Teller Phenomena in Heavy Transition Metal Compounds
• Composite quadrupole order in ferroic and multiferroic materials
• Coupled-cluster approach to vibronic effects in resonant inelastic x-ray scattering of quantum materials: Application to a $5d^1$ rhenium oxide
• Intersite Coulomb repulsion driven quadrupole instability and magnetic ordering in the orbital frustrated Ba${}_2$MgReO${}_6$
• Polaron-driven switching of octupolar order in doped 5d${}^2$ double perovskite
• Symmetry Rules on Multipole Interactions under Crystallographic Point Groups and Application to Multiple-$Q$ Multipole States