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Interplay of superexchange and vibronic effects in the hidden order of Ba<sub>2</sub>MgReO<sub>6</sub> from first principles

Autor(en)
Dario Fiore Mosca, Cesare Franchini, Leonid V. Pourovskii
Abstrakt

The origin of the “hidden” quadrupolar and unconventional magnetic low-temperature orders observed in the spin-orbit double perovskite Ba2⁢MgReO6 defies explanation through standard experimental and theoretical techniques. Here we address this problem by deriving and solving an ab initio low-temperature effective Hamiltonian including intersite electronic exchange and vibronic (electron-lattice) couplings between 𝐽eff=3/2 Jahn-Teller-active rhenium states. Our findings disclose the nature of these elusive states, attributing it to intertwined exchange and electron-lattice couplings, thus diverging from the conventional dichotomy of purely electronic or lattice driving mechanisms. Our results indicate the resilience of the quadrupolar hidden order under pressure, yet its rapid suppression under uniaxial strain suggests that external or lattice-induced distortions play a pivotal role in determining the relative stability of competing phases in Ba2⁢MgReO6 and similar 𝑑1 double perovskites.

Organisation(en)
Computergestützte Materialphysik
Externe Organisation(en)
École Polytechnique, Université de recherche Paris Sciences et Lettres, Università di Bologna
Journal
Physical Review B
Band
110
Anzahl der Seiten
7
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.110.L201101
Publikationsdatum
11-2024
Peer-reviewed
Ja
ÖFOS 2012
103015 Kondensierte Materie, 103017 Magnetismus, 103043 Computational Physics
ASJC Scopus Sachgebiete
Electronic, Optical and Magnetic Materials, Condensed Matter Physics
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/3c2fef9d-55ce-4bcc-8f85-dacd2f670344