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arxiv 2506.23993 v1 pith:FKVOBUWN submitted 2025-06-30 cond-mat.mtrl-sci physics.comp-ph

Half-metallicity and anomalous Slater-Pauling behaviour in half-Heusler CrMnSb

classification cond-mat.mtrl-sci physics.comp-ph
keywords crmnsbelectronvalencecountexhibithalf-heuslersemiconductingslater-pauling
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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This study provides a first-principles insight into half-Heusler CrMnSb to understand its deviation from the conventional Slater-Pauling semiconducting behavior. CrMnSb, having a valence electron count of 18, has been proposed to exhibit compensated ferrimagnetic character instead of the expected nonmagnetic semiconducting ground state. As half-Heusler systems with a valence electron count of 18 are not known to exhibit magnetic ordering, we have investigated the electronic and magnetic properties of CrMnSb using a combination of density functional theory and Green's function-based multiple-scattering theory. We show that, despite satisfying the 18 valence electron Slater-Pauling rule, CrMnSb does not exhibit ground-state nonmagnetic semiconducting behavior. Instead, it reveals a half-metallic, fully compensated ferrimagnetic ground state. This anomaly originates from the presence of localized sublattice moments, resulting from antiparallel alignment between Cr and Mn sublattices, which enforces half-metallic ferrimagnetism despite its ideal 18 valence electron count.

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