skip to main content
DOE PAGES 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 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:
 [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:
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. 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},
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

Comparative study of low-temperature x-ray diffraction experiments on R 2 Ir 2 O 7 ( R = Nd , Eu, and Pr)
journal, December 2014


Magnetic properties of iridium pyrochlores R 2 Ir 2 O 7 (R = Y, Sm, Eu and Lu)
journal, May 2001

  • Taira, Nobuyuki; Wakeshima, Makoto; Hinatsu, Yukio
  • Journal of Physics: Condensed Matter, Vol. 13, Issue 23
  • DOI: 10.1088/0953-8984/13/23/312

Structure and magnetic properties of the pyrochlore iridate Y 2 Ir 2 O 7
journal, June 2012


Emergence of Magnetic Long-range Order in Frustrated Pyrochlore Nd 2 Ir 2 O 7 with Metal–Insulator Transition
journal, March 2012

  • Tomiyasu, Keisuke; Matsuhira, Kazuyuki; Iwasa, Kazuaki
  • Journal of the Physical Society of Japan, Vol. 81, Issue 3
  • DOI: 10.1143/JPSJ.81.034709

Projector augmented-wave method
journal, December 1994


Sum rules and bath parametrization for quantum cluster theories
journal, September 2008


Magnetic order in the pyrochlore iridates A 2 Ir 2 O 7 ( A = Y, Yb)
journal, July 2012


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


Topological and magnetic phases of interacting electrons in the pyrochlore iridates
journal, January 2012


Metal-Nonmetal Changeover in Pyrochlore Iridates
journal, October 2001

  • Yanagishima, Daiki; Maeno, Yoshiteru
  • Journal of the Physical Society of Japan, Vol. 70, Issue 10
  • DOI: 10.1143/JPSJ.70.2880

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Phase Diagram of Pyrochlore Iridates: All-in–All-out Magnetic Ordering and Non-Fermi-Liquid Properties
journal, October 2015


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


Mott physics and band topology in materials with strong spin–orbit interaction
journal, March 2010

  • Pesin, Dmytro; Balents, Leon
  • Nature Physics, Vol. 6, Issue 5
  • DOI: 10.1038/nphys1606

Cellular dynamical mean-field theory for the one-dimensional extended Hubbard model
journal, February 2003


Quantum cluster theories
journal, October 2005


Metallic Spin-Liquid Behavior of the Geometrically Frustrated Kondo Lattice Pr 2 Ir 2 O 7
journal, March 2006


Time-reversal symmetry breaking and spontaneous Hall effect without magnetic dipole order
journal, December 2009

  • Machida, Yo; Nakatsuji, Satoru; Onoda, Shigeki
  • Nature, Vol. 463, Issue 7278
  • DOI: 10.1038/nature08680

Exact diagonalization approach to correlated fermions in infinite dimensions: Mott transition and superconductivity
journal, March 1994


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


Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
journal, October 2001


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


Correlation Effects on 3D Topological Phases: From Bulk to Boundary
journal, August 2012


Slater to Mott Crossover in the Metal to Insulator Transition of Nd 2 Ir 2 O 7
journal, July 2016


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


Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


Properties of the one-dimensional Hubbard model: cellular dynamical mean-field description
journal, November 2009


Magnetic order in the pyrochlore iridate Nd 2 Ir 2 O 7 probed by muon spin relaxation
journal, August 2013


Metal–Insulator Transitions in Pyrochlore Oxides Ln 2 Ir 2 O 7
journal, September 2011

  • Matsuhira, Kazuyuki; Wakeshima, Makoto; Hinatsu, Yukio
  • Journal of the Physical Society of Japan, Vol. 80, Issue 9
  • DOI: 10.1143/JPSJ.80.094701

Magnetic transition, long-range order, and moment fluctuations in the pyrochlore iridate Eu 2 Ir 2 O 7
journal, May 2011


Cluster Dynamical Mean Field Theory of the Mott Transition
journal, October 2008


Optical evidence for a Weyl semimetal state in pyrochlore Eu 2 Ir 2 O 7
journal, December 2015


Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/RevModPhys.68.13

Magnetic order and the electronic ground state in the pyrochlore iridate Nd 2 Ir 2 O 7
journal, May 2012


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Nonequilibrium low temperature phase in pyrochlore iridate Y2Ir2O7: Possibility of glass-like dynamics
journal, July 2016


Pyrochlore electrons under pressure, heat, and field: Shedding light on the iridates
journal, April 2013


Magnetism and magnetic order in the pyrochlore iridates in the insulator-to-metal crossover region
journal, December 2014


Direct determination of the spin structure of Nd 2 Ir 2 O 7 by means of neutron diffraction
journal, October 2016


Magnetic order, spin dynamics and transport properties of the pyrochlore iridate Y2Ir2O7
journal, February 2014


Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
journal, May 2011


Continuous transition between antiferromagnetic insulator and paramagnetic metal in the pyrochlore iridate Eu 2 Ir 2 O 7
journal, June 2012


Local order and the gapped phase of the Hubbard model: A plaquette dynamical mean-field investigation
journal, October 2008


Metal–Insulator Transition in Pyrochlore Iridates Ln 2 Ir 2 O 7 ( Ln = Nd, Sm, and Eu)
journal, April 2007

  • Matsuhira, Kazuyuki; Wakeshima, Makoto; Nakanishi, Ryo
  • Journal of the Physical Society of Japan, Vol. 76, Issue 4
  • DOI: 10.1143/JPSJ.76.043706