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- Title
Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels.
- Authors
Petersen, Thorben; Bhattacharyya, Pritam; Rößler, Ulrich K.; Hozoi, Liviu
- Abstract
The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. This may refer to orbital degeneracy, as for jeff = 1/2 Kitaev magnets, or near-degeneracy, e.g., involving the third and fourth shells in cuprate superconductors. Here we explore the inner structure of magnetic moments in group-5 lacunar spinels, fascinating materials featuring multisite magnetic units in the form of tetrahedral tetramers. Our quantum chemical analysis reveals a very colorful landscape, much richer than the single-electron, single-configuration description applied so far to all group-5 GaM4X8 chalcogenides, and clarifies the basic multiorbital correlations on M4 tetrahedral clusters: while for V strong correlations yield a wave-function that can be well described in terms of four V4+V3+V3+V3+ resonant valence structures, for Nb and Ta a picture of dressed molecular-orbital jeff = 3/2 entities is more appropriate. These internal degrees of freedom likely shape vibronic couplings, phase transitions, and the magneto-electric properties in each of these systems. Dressing is a concept used to describe moderately interacting electrons. Here authors present the notion of dressed spin-orbit 3/2 moments and how this picture breaks down with increasing electronic interactions across group-5 lacunar spinel magnets.
- Subjects
MAGNETIC structure; HIGH temperature superconductors; VIBRONIC coupling; DEGREES of freedom; MAGNETIC moments; SPIN-orbit interactions; ELECTRON configuration; SPINEL group; TANTALUM compounds
- Publication
Nature Communications, 2023, Vol 14, Issue 1, p1
- ISSN
2041-1723
- Publication type
Article
- DOI
10.1038/s41467-023-40811-y