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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 Lab. (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
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

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. https://doi.org/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. https://doi.org/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},
url = {https://www.osti.gov/biblio/1544408}, journal = {Physical Review B},
issn = {2469-9950},
number = 4,
volume = 95,
place = {United States},
year = {2017},
month = {1}
}

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Cited by: 3 works
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    Works referencing / citing this record:

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    journal, May 2018


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    All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates
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    The study of magnetic topological semimetals by first principles calculations
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    First-principles studies of spin-orbital physics in pyrochlore oxides
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    Transport across junctions of pseudospin-one fermions
    journal, August 2019


    Transport across junctions of a Weyl and a multi-Weyl semimetal
    journal, February 2019


    Pr 2 Ir 2 O 7 : When Luttinger Semimetal Meets Melko-Hertog-Gingras Spin Ice State
    journal, December 2018


    Weyl and Dirac semimetals in three-dimensional solids
    journal, January 2018