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arXiv · 1810.01639

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
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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 $5d^3$ electron configuration since other osmium oxides (e.g. NaOsO$_3$) with $5d^3$ 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 $5d$ 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.

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Y. Zhang, J. J. Gong, C. F. Li, L. Lin, Z. B. Yan, Shuai Dong, J. -M. Liu. 2018-10-03. Possible origin of the absence of magnetic order in LiOsO$_3$: Spin-orbit coupling controlled ground state. https://doi.org/10.1002/pssr.201800396

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