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

Wang, Runzhi; Go, Ara; Millis, Andrew J.

doi:10.1103/PhysRevB.95.045133

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

Journal Article · Thu Jan 19 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.045133· OSTI ID:1544408

Wang, Runzhi ^[1]; Go, Ara ^[1]; Millis, Andrew J. ^[1]

Columbia Univ., New York, NY (United States). Dept. of Physics

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; FG02-04ER46169; ER-046169

OSTI ID:: 1544408

Alternate ID(s):: OSTI ID: 1341286

Journal Information:: Physical Review B, Vol. 95, Issue 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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