skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates

Abstract

We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu 2Ir 2O 7, Y 2Ir 2O 7 and Eu 2Ir 2O 7. Both single-site and cluster dynamical mean-field calculations are performed and spin-orbit coupling is included. Paramagnetic metallic phases, antiferromagnetic metallic phases with tilted Weyl cones and antiferromagnetic insulating phases are found. Here, the magnetic phases display all-in/all-out magnetic ordering, consistent with previous studies. Unusually for electronically three dimensional materials, the single-site dynamical mean-field approximation fails to reproduce qualitative material trends, predicting in particular that the paramagnetic phase properties of Y 2Ir 2O 7 and Eu 2Ir 2O 7 are almost identical, although in experiments the Y compound has a much higher resistance than the Eu compound. This qualitative failure is attributed to the importance of intersite magnetic correlations in the physics of these materials.

Authors:
 [1];  [1];  [1]
  1. Columbia Univ., New York, NY (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544408
Alternate Identifier(s):
OSTI ID: 1341286
Grant/Contract Number:  
AC02-05CH11231; FG02-04ER46169; ER-046169
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Runzhi, Go, Ara, and Millis, Andrew J. Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.045133.
Wang, Runzhi, Go, Ara, & Millis, Andrew J. Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates. United States. doi:10.1103/PhysRevB.95.045133.
Wang, Runzhi, Go, Ara, and Millis, Andrew J. Thu . "Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates". United States. doi:10.1103/PhysRevB.95.045133. https://www.osti.gov/servlets/purl/1544408.
@article{osti_1544408,
title = {Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates},
author = {Wang, Runzhi and Go, Ara and Millis, Andrew J.},
abstractNote = {We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu2Ir2O7, Y2Ir2O7 and Eu2Ir2O7. Both single-site and cluster dynamical mean-field calculations are performed and spin-orbit coupling is included. Paramagnetic metallic phases, antiferromagnetic metallic phases with tilted Weyl cones and antiferromagnetic insulating phases are found. Here, the magnetic phases display all-in/all-out magnetic ordering, consistent with previous studies. Unusually for electronically three dimensional materials, the single-site dynamical mean-field approximation fails to reproduce qualitative material trends, predicting in particular that the paramagnetic phase properties of Y2Ir2O7 and Eu2Ir2O7 are almost identical, although in experiments the Y compound has a much higher resistance than the Eu compound. This qualitative failure is attributed to the importance of intersite magnetic correlations in the physics of these materials.},
doi = {10.1103/PhysRevB.95.045133},
journal = {Physical Review B},
issn = {2469-9950},
number = 4,
volume = 95,
place = {United States},
year = {2017},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

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

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


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


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Ab initiomolecular dynamics for liquid metals
journal, January 1993