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 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.
- Authors:
-
- 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:
- 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},
journal = {Physical Review B},
number = 4,
volume = 95,
place = {United States},
year = {Thu Jan 19 00:00:00 EST 2017},
month = {Thu Jan 19 00:00:00 EST 2017}
}
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