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Condensed Matter > Strongly Correlated Electrons
Title: Partial molecular orbitals in face-sharing 3$d$ manganese trimer: Comparative studies on Ba$_{4}$TaMn$_{3}$O$_{12}$ and Ba$_{4}$NbMn$_{3}$O$_{12}$
(Submitted on 28 Apr 2023 (v1), last revised 6 Apr 2024 (this version, v2))
Abstract: We present a molecular orbital candidate Ba$_{4}$TaMn$_{3}$O$_{12}$ with a face-sharing octahedra trimer, by comparing it with a related compound Ba$_{4}$NbMn$_{3}$O$_{12}$. The synthesis of the polycrystalline powder is optimized by suppressing the secondary impurity phase via x-ray diffraction. Magnetic susceptibility measurements on the optimized samples reveal a weak magnetic hysteresis with magnetic transitions consistent with heat capacity results. The effective magnetic moments from susceptibility indicate a strongly coupled $S=2$ antiferromagnetic trimer at around room temperature, whereas the estimated magnetic entropy from heat capacity suggests the localized $S=3/2$ timer. These results can be explainable by a partial molecular orbital state, in which three $t_{2g}$ electrons are localized in each Mn ion and one $e_{g}$ electron is delocalized over two-end Mn ions of the trimer based on density functional theory calculations. This unconventional 3$d$ orbital state is comprehended as a consequence of competition between the hybrid interatomic orbitals within the Mn trimer and the local moment formation by on-site Coulomb correlations.
Submission history
From: Sungkyun Choi [view email][v1] Fri, 28 Apr 2023 05:55:17 GMT (10009kb,D)
[v2] Sat, 6 Apr 2024 14:33:14 GMT (12263kb,D)
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