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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 Ca 3LiOsO 6 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 Ca 3LiOsO 6 (5d 3) to Ca 3LiRuO 6 (4d 3). 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:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1];  [3];  [4]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
  3. Chinese Academy of Sciences (CAS), Beijing (China)
  4. National Institute for Materials Science, Ibaraki (Japan); Hokkaido Univ., Hokkaido (Japan)
Publication Date:
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.
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.
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.
@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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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865