Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6

doi:10.1103/PhysRevB.96.184426

Title: Interplay of spin-orbit coupling and hybridization in ${Ca}_{3} {LiOsO}_{6}$ and ${Ca}_{3} {LiRuO}_{6}$

Abstract

Here, the electronic ground state of Ca₃LiOsO₆ was recently considered within an intermediate coupling regime that revealed J = 3/2 spin-orbit entangled magnetic moments. Through inelastic neutron scattering and density functional theory we investigate the magnetic interactions and probe how the magnetism is influenced by the change in hierarchy of interactions as we move from Ca₃LiOsO₆ (5d³) to Ca₃LiRuO₆ (4d³). An alteration of the spin gap and ordered local moment is observed, however the magnetic structure, Néel temperature, and exchange interactions are unaltered. To explain this behavior it is necessary to include both spin-orbit coupling and hybridization, indicating the importance of an intermediate coupling approach when describing 5d oxides.

Authors:

^[1]; Singh, David J. ^[2];

^[1];

^[1]; Shi, Y. G. ^[3]; Yamaura, K. ^[4];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)
Chinese Academy of Sciences (CAS), Beijing (China)
National Institute for Materials Science, Ibaraki (Japan); Hokkaido Univ., Hokkaido (Japan)

Publication Date:: 2017-11-22

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1486965

Alternate Identifier(s):: OSTI ID: 1409870

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 96; Journal Issue: 18; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Calder, Stuart A., Singh, David J., Garlea, Vasile O., Lumsden, Mark D., Shi, Y. G., Yamaura, K., and Christianson, Andrew D. Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6.  United States: N. p., 2017. 
        Web.  doi:10.1103/PhysRevB.96.184426.

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                    Calder, Stuart A., Singh, David J., Garlea, Vasile O., Lumsden, Mark D., Shi, Y. G., Yamaura, K., & Christianson, Andrew D. Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6.  United States.  doi:10.1103/PhysRevB.96.184426.

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                    Calder, Stuart A., Singh, David J., Garlea, Vasile O., Lumsden, Mark D., Shi, Y. G., Yamaura, K., and Christianson, Andrew D. Wed .  
        "Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6".  United States.  doi:10.1103/PhysRevB.96.184426.  https://www.osti.gov/servlets/purl/1486965.

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@article{osti_1486965,

  title        = {Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6},

  author       = {Calder, Stuart A. and Singh, David J. and Garlea, Vasile O. and Lumsden, Mark D. and Shi, Y. G. and Yamaura, K. and Christianson, Andrew D.},

  abstractNote = {Here, the electronic ground state of Ca3LiOsO6 was recently considered within an intermediate coupling regime that revealed J = 3/2 spin-orbit entangled magnetic moments. Through inelastic neutron scattering and density functional theory we investigate the magnetic interactions and probe how the magnetism is influenced by the change in hierarchy of interactions as we move from Ca3LiOsO6 (5d3) to Ca3LiRuO6 (4d3). An alteration of the spin gap and ordered local moment is observed, however the magnetic structure, Néel temperature, and exchange interactions are unaltered. To explain this behavior it is necessary to include both spin-orbit coupling and hybridization, indicating the importance of an intermediate coupling approach when describing 5d oxides.},

  doi          = {10.1103/PhysRevB.96.184426},

  journal      = {Physical Review B},

  number       = 18,

  volume       = 96,

  place        = {United States},

  year         = {2017},

  month        = {11}

}

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DOI: 10.1103/PhysRevB.96.184426

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Cited by: 5 works

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Figures / Tables:

FIG. 1: (a) Neutron powder diffraction data (black) and model (red) for Ca₃LiRuO₆ at 4 K. Tick marks correspond to, from top to bottom, the crystal structural, magnetic structure and Al sample holder. Inset: intensity of magnetic reflection at 2θ=22°. (b) Ca₃LiOsO₆ and Ca₃LiRuO₆ form the hexagonal 2H-perovskite structure. Magneticmore »

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Title: Interplay of spin-orbit coupling and hybridization in Ca 3 LiOsO 6 and Ca 3 LiRuO 6

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

Comparative NMR studies on Ca 3 LiRuO 6 and Ca 3 NaRuO 6 journal, May 2016

Orbital magnetism in Cd 2 Os 2 O 7 studied by x-ray magnetic circular dichroism journal, November 2011

Electronic structure and magnetism in Ru-based perovskites journal, August 1997

Spin-Orbit Coupling Controlled J = 3 / 2 Electronic Ground State in 5 d 3 Oxides journal, May 2017

MAGNDATA : towards a database of magnetic structures. I. The commensurate case journal, September 2016

Correlated Quantum Phenomena in the Strong Spin-Orbit Regime journal, March 2014

Symmetry-Based Computational Tools for Magnetic Crystallography journal, July 2015

Recent advances in magnetic structure determination by neutron powder diffraction journal, October 1993

Resonant inelastic x-ray scattering studies of elementary excitations journal, June 2011

Frustrated fcc antiferromagnet Ba 2 YOsO 6 : Structural characterization, magnetic properties, and neutron scattering studies journal, February 2015

A new protocol for the determination of magnetic structures using simulated annealing and representational analysis (SARAh) journal, March 2000

Spin-orbit coupling controlled ground state in Sr 2 ScOsO 6 journal, June 2016

Synthesis, crystal structure and magnetic properties of A3A′RuO6 (A = Ca, Sr; A′ = Li, Na) journal, February 1997

Phase-Sensitive Observation of a Spin-Orbital Mott State in Sr2IrO4 journal, March 2009

Strong Correlations from Hund’s Coupling journal, April 2013

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d2 Sr2MgOsO6 journal, August 2016

Magnetic structure determination of Ca 3 LiOsO 6 using neutron and x-ray scattering journal, August 2012

On the High Magnetic-Ordering Temperature of the 5d Magnetic Oxide Ca 3 LiOsO 6 Crystallizing in a Trigonal Crystal Structure: Density Functional Analysis journal, May 2011

Linear spin wave theory for single-Q incommensurate magnetic structures journal, March 2015

The high-resolution powder diffractometer at the high flux isotope reactor journal, March 2010

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Title: Interplay of spin-orbit coupling and hybridization in ${Ca}_{3} {LiOsO}_{6}$ and ${Ca}_{3} {LiRuO}_{6}$

Generalized Gradient Approximation Made Simple
journal, October 1996

Comparative NMR studies on Ca ₃ LiRuO ₆ and Ca ₃ NaRuO ₆
journal, May 2016

Orbital magnetism in Cd $_{2}$ Os $_{2}$ O $_{7}$ studied by x-ray magnetic circular dichroism
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Electronic structure and magnetism in Ru-based perovskites
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MAGNDATA : towards a database of magnetic structures. I. The commensurate case
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The high-resolution powder diffractometer at the high flux isotope reactor
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