Possible origin of the absence of magnetic order in LiOsO$_3$: Spin-orbit coupling controlled ground state

Y. Zhang; J. J. Gong; C. F. Li; L. Lin; Z. B. Yan; Shuai Dong; J. -M. Liu

doi:10.1002/pssr.201800396

paper

Possible origin of the absence of magnetic order in LiOsO $_{3}$ : Spin-orbit coupling controlled ground state

arXiv:1810.01639 · doi:10.1002/pssr.201800396

Abstract

LiOsO $_{3}$ is the first experimentally confirmed polar metal with ferroelectric-like distortion. One puzzling experimental fact is its paramagnetic state down to very low temperature with negligible magnetic moment, which is anomalous considering its $5 d^{3}$ electron configuration since other osmium oxides (e.g. NaOsO $_{3}$ ) with $5 d^{3}$ Os ions are magnetic. Here the magnetic and electronic properties of LiOsO $_{3}$ are re-investigated carefully using the first-principles density functional theory. Our calculations reveal that the magnetic state of LiOsO $_{3}$ can be completely suppressed by the spin-orbit coupling. The subtle balance between significant spin-orbit coupling and weak Hubbard $U$ of $5 d$ electrons can explain both the nonmagnetic LiOsO $_{3}$ and magnetic NaOsO $_{3}$ . Our work provides a reasonable understanding of the long-standing puzzle of magnetism in some osmium oxides.

arXiv comment10 pages, 7 figures

Possible origin of the absence of magnetic order in LiOsO $_{3}$ : Spin-orbit coupling controlled ground state

Abstract

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Possible origin of the absence of magnetic order in LiOsO3​: Spin-orbit coupling controlled ground state

Abstract

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Cited by in corpus (3)

Possible origin of the absence of magnetic order in LiOsO $_{3}$ : Spin-orbit coupling controlled ground state