Atomic-scale description of the paramagnetic susceptibility of non-magnetic Ba₂YMoO₆

2022/10/28 by R. J. Radwański, Radwanski, R. J.
Materials Science · #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2212.06722

openalex publication_date 2022/10/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We succeeded in remarkably nice theoretical description of the temperature dependence of the paramagnetic susceptibility of Ba₂YMoO₆ in the whole temperature range as originating from the atomic-scale discrete electronic structure of Mo⁵⁺ ions in the 4d¹ configuration resulting from crystal-field and spin-orbit interactions. A strong violation of the Curie-Weiss law and a nonmagnetic state of BYMo experimentally-observed down to 50 mK is caused by the dramatical reduction of the Mo-ion magnetic moment. The quantitative reproduction of χ(T) proves that almost all Mo ions are in the Mo⁵⁺ state over the whole temperature range.

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