Spin-orbit coupling, strong correlation, and insulator-metal transitions: The Jeff=32 ferromagnetic Dirac-Mott insulator Ba2NaOsO6

Gangopadhyay, Shruba; Pickett, Warren E.

doi:10.1103/PhysRevB.91.045133

Title: Spin-orbit coupling, strong correlation, and insulator-metal transitions: The $J_{eff} = \frac{3}{2}$ ferromagnetic Dirac-Mott insulator ${Ba}_{2} {NaOsO}_{6}$

Journal Article · Thu Jan 15 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.045133· OSTI ID:1343387

Gangopadhyay, Shruba ^[1]; Pickett, Warren E. ^[1]

Univ. of California, Davis, CA (United States)

The double perovskite Ba₂NaOsO₆ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium d1 compound and also uncommon by being a ferromagnetic open d-shell (Mott) insulator without Jahn-Teller (JT) distortion, is modeled using a density functional theory based hybrid functional incorporating exact exchange for correlated electronic orbitals and including the large spin-orbit coupling (SOC). The experimentally observed narrow-gap ferromagnetic insulating ground state is obtained, but only when including spin-orbit coupling, making this a Dirac-Mott insulator. The calculated easy axis along [110] is in accord with experiment, providing additional support that this approach provides a realistic method for studying this system. The predicted spin density for [110] spin orientation is nearly cubic (unlike for other directions), providing an explanation for the absence of JT distortion. An orbital moment of –0.4μ_B strongly compensates the +0.5μ_B spin moment on Os, leaving a strongly compensated moment more in line with experiment. Remarkably, the net moment lies primarily on the oxygen ions. An insulator-metal transition, by rotating the magnetization direction with an external field under moderate pressure, is predicted as one consequence of strong SOC, and metallization under moderate pressure is predicted. In conclusion, a comparison is made with the isostructural, isovalent insulator Ba₂LiOsO₆, which, however, orders antiferromagnetically.

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Research Organization:: Univ. of California, Davis, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001842; AC02-05CH11231; FG03-03NA00071; FG02-04ER46111

OSTI ID:: 1343387

Alternate ID(s):: OSTI ID: 1180258

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 4; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions Lu, L.; Song, M.; Liu, W. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14407	journal	February 2017
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Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6 Wakabayashi, Yuki K.; Krockenberger, Yoshiharu; Tsujimoto, Naoto Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08440-6	journal	February 2019
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Ferromagnetism above 1000 K in highly cation-ordered double-perovskite insulator Sr3OsO6 Wakabayashi, Yuki K.; Krockenberger, Yoshiharu; Tsujimoto, Naoto arXiv https://doi.org/10.48550/arxiv.1806.09308	text	January 2018

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Title: Spin-orbit coupling, strong correlation, and insulator-metal transitions: The J eff = 3 2 ferromagnetic Dirac-Mott insulator Ba 2 NaOsO 6

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Title: Spin-orbit coupling, strong correlation, and insulator-metal transitions: The $J_{eff} = \frac{3}{2}$ ferromagnetic Dirac-Mott insulator ${Ba}_{2} {NaOsO}_{6}$