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 ${Ba}_{2} {NaOsO}_{6}$

Abstract

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, isovalentmore »« less

Authors:

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

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

Publication Date:: 2015-01-15

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1343387

Alternate Identifier(s):: OSTI ID: 1180258

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 91; Journal Issue: 4; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; spin-orbit coupling; strong correlation; insulating ferromagnet; magnetic moment

Citation Formats


                    Gangopadhyay, Shruba, and Pickett, Warren E. Spin-orbit coupling, strong correlation, and insulator-metal transitions: The Jeff=32 ferromagnetic Dirac-Mott insulator Ba2NaOsO6.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.045133.

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                    Gangopadhyay, Shruba, & Pickett, Warren E. Spin-orbit coupling, strong correlation, and insulator-metal transitions: The Jeff=32 ferromagnetic Dirac-Mott insulator Ba2NaOsO6.  United States.  https://doi.org/10.1103/PhysRevB.91.045133

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                    Gangopadhyay, Shruba, and Pickett, Warren E. Thu .  
"Spin-orbit coupling, strong correlation, and insulator-metal transitions: The Jeff=32 ferromagnetic Dirac-Mott insulator Ba2NaOsO6".  United States.  https://doi.org/10.1103/PhysRevB.91.045133.  https://www.osti.gov/servlets/purl/1343387.

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@article{osti_1343387,

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

  author       = {Gangopadhyay, Shruba and Pickett, Warren E.},

  abstractNote = {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 –0.4μB strongly compensates the +0.5μB 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.},

  doi          = {10.1103/PhysRevB.91.045133},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 4,

  volume       = 91,

  place        = {United States},

  year         = {2015},

  month        = {1}

}

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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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Exotic Magnetism on the Quasi-fcc Lattices of the $d^{3}$ Double Perovskites ${La}_{2} Na B^{'} O_{6}$ ( $B^{'} = Ru$ , Os)
journal, March 2014

Frustration by competing interactions in the highly distorted double perovskites La $_{2}$ Na $B^{'}$ O $_{6}$ ( $B^{'} = Ru$ , Os)
journal, January 2013

Structural phase transition and magnetic properties of double perovskites Ba2CaMO6 (M=W, Re, Os)
journal, March 2006

Unquenched $e_{g}^{1}$ orbital moment in the Mott-insulating antiferromagnet ${KOsO}_{4}$
journal, December 2014

Low-moment magnetism in the double perovskites Ba $_{2}$ $M$ OsO $_{6}$ ( $M = Li, Na$ )
journal, October 2011

Ferromagnetism in the Mott Insulator ${Ba}_{2} {NaOsO}_{6}$
journal, July 2007

Crystal growth of Ba2MOsO6 (MLi, Na) from reactive hydroxide fluxes
journal, March 2002

Crystal Growth and Magnetic Properties of Lanthanide-Containing Osmium Double Perovskites, Ln ₂ NaOsO ₆ (Ln = La, Pr, Nd)
journal, April 2005

High-Pressure Synthesis of 5d Cubic Perovskite BaOsO ₃ at 17 GPa: Ferromagnetic Evolution over 3d to 5d Series
journal, October 2013

Structural and correlation effects in the itinerant insulating antiferromagnetic perovskite NaOsO $_{3}$
journal, March 2013

Orbital-quenching–induced magnetism in Ba ₂ NaOsO ₆
journal, October 2007

Theoretical study of J _eff = 1/2 Mott insulator in Ir oxides: a strong spin-orbit coupling vs local electron correlations
journal, December 2012

Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study
journal, December 2013

Carrier localization and electronic phase separation in a doped spin-orbit-driven Mott phase in Sr3(Ir1–xRux)2O7
journal, February 2014

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Anisotropy and magnetism in the $LSDA + U$ method
journal, January 2009

Exact exchange for correlated electrons
journal, March 2006

Generalized Gradient Approximation Made Simple
journal, October 1996

A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions
journal, May 1980

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Antiferromagnetic Slater Insulator Phase of Na2IrO3
journal, June 2014

Calculation of Multipolar Exchange Interactions in Spin-Orbital Coupled Systems
journal, February 2014

XCrySDen—a new program for displaying crystalline structures and electron densities
journal, June 1999

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003

Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions
journal, February 2017

Direct experimental observation of the molecular J eff = 3/2 ground state in the lacunar spinel GaTa4Se8
journal, October 2017

Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6
journal, February 2019

Phase transition preceding magnetic long-range order in the double perovskite ${Ba}_{2} {NaOsO}_{6}$
journal, July 2019

Spin and orbital excitations through the metal-to-insulator transition in ${Cd}_{2} {Os}_{2} O_{7}$ probed with high-resolution resonant inelastic x-ray scattering
journal, January 2020

$B a_{2} NiOs O_{6}$ : A Dirac-Mott insulator with ferromagnetism near 100 K
journal, December 2016

Novel Magnetism and Local Symmetry Breaking in a Mott Insulator with Strong Spin Orbit Interactions
text, January 2017

Ferromagnetism above 1000 K in highly cation-ordered double-perovskite insulator Sr3OsO6
text, January 2018