High antiferromagnetic transition temperature of a honeycomb compound SrRu2O6

Tian, Wei; Svoboda, Chris; Ochi, M.; Matsuda, M.; Cao, Huibo; Cheng, J. -G.; Sales, B. C.; Mandrus, D.; Arita, R.; Trivedi, Nandini; Yan, Jiaqiang

doi:10.1103/PhysRevB.92.100404

Title: High antiferromagnetic transition temperature of a honeycomb compound SrRu₂O₆

Journal Article · Mon Sep 14 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.100404· OSTI ID:1215599

Tian, Wei ^[1]; Svoboda, Chris ^[2]; Ochi, M. ^[3]; Matsuda, M. ^[1]; Cao, Huibo ^[1]; Cheng, J. -G. ^[4]; Sales, B. C. ^[1]; Mandrus, D. ^[5]; Arita, R. ^[3]; Trivedi, Nandini ^[2]; Yan, Jiaqiang ^[5]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
The Ohio State Univ., Columbus, OH (United States)
RIKEN Center for Emergent Matter Science (CEMS), Wako (Japan)
Beijing National Lab for Condensed Matter Physics, Chinese Academy of Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

We study the high-temperature magnetic order in a quasi-two-dimensional honeycomb compound SrRu₂O₆ by measuring magnetization and neutron powder diffraction with both polarized and unpolarized neutrons. SrRu₂O₆ crystallizes into the hexagonal lead antimonate (PbSb₂O₆, space group P31m) structure with layers of edge-sharing RuO6 octahedra separated by Sr²⁺ ions. SrRu₂O₆ is found to order at T_N = 565 K with Ru moments coupled antiferromagnetically both in plane and out of plane. The magnetic moment is 1.30(2) μ_B/Ru at room temperature and is along the crystallographic c axis in the G-type magnetic structure. We perform density functional calculations with constrained random-phase approximation (RPA) to obtain the electronic structure and effective intra- and interorbital interaction parameters. The projected density of states shows strong hybridization between Ru 4d and O 2p. By downfolding to the target t_2g bands we extract the effective magnetic Hamiltonian and perform Monte Carlo simulations to determine the transition temperature as a function of interand intraplane couplings. We find a weak interplane coupling, 3% of the strong intraplane coupling, permits three-dimensional magnetic order at the observed T_N .

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1215599

Alternate ID(s):: OSTI ID: 1215780

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 10; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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AgRuO ₃ , a Strongly Exchange-Coupled Honeycomb Compound Lacking Long-Range Magnetic Order Prasad, Beluvalli E.; Kanungo, Sudipta; Jansen, Martin Chemistry - A European Journal, Vol. 23, Issue 19 https://doi.org/10.1002/chem.201606057	journal	March 2017
High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory Horton, Matthew Kristofer; Montoya, Joseph Harold; Liu, Miao npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0199-7	journal	June 2019
Spin waves and spin-state transitions in a ruthenate high-temperature antiferromagnet Suzuki, H.; Gretarsson, H.; Ishikawa, H. Nature Materials, Vol. 18, Issue 6 https://doi.org/10.1038/s41563-019-0327-2	journal	March 2019
Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6 Okamoto, Satoshi; Ochi, Masayuki; Arita, Ryotaro Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-08503-y	journal	September 2017
Spin-orbit coupling control of anisotropy, ground state and frustration in 5d2 Sr2MgOsO6 Morrow, Ryan; Taylor, Alice E.; Singh, D. J. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep32462	journal	August 2016
Spin waves and spin-state transitions in a ruthenate high-temperature antiferromagnet Suzuki, Hakuto; Gretarsson, H.; Ishikawa, H. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-01710	text	January 2019

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