Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites Ba2AOsO6(A=Na, Ca, Y)

Gangopadhyay, Shruba; Pickett, Warren E.

doi:10.1103/physrevb.93.155126

Interplay between spin-orbit coupling and strong correlation effects: Comparison of the three osmate double perovskites Ba₂AOsO₆(A=Na, Ca, Y)

Journal Article · Fri Apr 15 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.93.155126· OSTI ID:1755102

Gangopadhyay, Shruba ^[1]; Pickett, Warren E. ^[2]

Univ. of California, Davis, CA (United States); University of California, Davis
Univ. of California, Davis, CA (United States)

High formal valence Os-based double perovskites are a focus of current interest because they display strong interplay of large spin-orbit coupling and strong electronic correlation. Here we present the electronic and magnetic characteristics of a sequence of three cubic Os based double perovskites Ba₂AOsO₆ (A=Na, Ca, Y), with formal valences of Os⁺⁷(d¹),Os⁺⁶(d²), and Os⁺⁵(d³). For these first principles based calculations we apply an “exact exchange for correlated electrons” functional, with exact exchange applied in a hybrid fashion solely to the Os (5d) states. While Ba₂NaOsO₆ is a reported ferromagnetic Dirac-Mott insulator studied previously, the other two show antiferromagnetic ordering while all retain the undistorted cubic structure. For comparison purposes we have investigated only the ferromagnetic ordered phase. A metal-insulator transition is predicted to occur upon rotating the direction of magnetization in all three materials, reflecting the central role of spin-orbit coupling in these small gap osmates. Surprises arising from comparing formal charge states with the radial charge densities are discussed. Chemical shielding factors and orbital susceptibilities are provided for comparison with future nuclear magnetic resonance data.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Davis, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Environment, Health, Safety and Security (AU), Office of Health and Safety

Grant/Contract Number:: AC02-05CH11231; FG02-04ER46111; FG03-03NA00071; NA0002908

OSTI ID:: 1755102

Alternate ID(s):: OSTI ID: 1247825

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 93; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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