Electronic structure and the origin of the high ordering temperature in SrRu2O6

Singh, David J.

doi:10.1103/PhysRevB.91.214420

Title: Electronic structure and the origin of the high ordering temperature in ${SrRu}_{2} O_{6}$

Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.214420· OSTI ID:1185984

Singh, David J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

${SrRu}_{2} O_{6}$ is a layered honeycomb-lattice material with an extraordinarily high magnetic ordering temperature. We investigated this material using density functional calculations. We find that the energy scales for moment formation and ordering are similar and high. Additionally, we find that the magnetic anisotropy is high and favors moments oriented along the c axis. This provides an explanation for the exceptionally high ordering temperature. Finally, the compound is found to be semiconducting at the bare density functional level, even without magnetic order. Lastly, we discuss experimental consequences of this scenario for the high ordering temperature.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185984

Alternate ID(s):: OSTI ID: 1184883

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 21; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 25 works

Citation information provided by
Web of Science

References (22)

Ruthenium(V) Oxides from Low-Temperature Hydrothermal Synthesis Hiley, Craig I.; Lees, Martin R.; Fisher, Janet M. Angewandte Chemie International Edition, Vol. 53, Issue 17 https://doi.org/10.1002/anie.201310110	journal	March 2014
High Temperature Magnetic Ordering in the $4 d$ Perovskite ${SrTcO}_{3}$ Rodriguez, Efrain E.; Poineau, Frédéric; Llobet, Anna Physical Review Letters, Vol. 106, Issue 6 https://doi.org/10.1103/PhysRevLett.106.067201	journal	February 2011
Antiferromagnetism in a Technetium Oxide. Structure of CaTcO ₃ Avdeev, Maxim; Thorogood, Gordon J.; Carter, Melody L. Journal of the American Chemical Society, Vol. 133, Issue 6 https://doi.org/10.1021/ja109431t	journal	February 2011
Continuous metal-insulator transition of the antiferromagnetic perovskite ${NaOsO}_{3}$ Shi, Y. G.; Guo, Y. F.; Yu, S. Physical Review B, Vol. 80, Issue 16 https://doi.org/10.1103/PhysRevB.80.161104	journal	October 2009
Magnetically Driven Metal-Insulator Transition in ${NaOsO}_{3}$ Calder, S.; Garlea, V. O.; McMorrow, D. F. Physical Review Letters, Vol. 108, Issue 25 https://doi.org/10.1103/PhysRevLett.108.257209	journal	June 2012
Ground-state properties of lanthanum: Treatment of extended-core states Singh, David Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6388	journal	March 1991
Problems with reconciling density functional theory calculations with experiment in ferropnictides Mazin, I. I.; Johannes, M. D.; Boeri, L. Physical Review B, Vol. 78, Issue 8 https://doi.org/10.1103/PhysRevB.78.085104	journal	August 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electronic structure and magnetism in Ru-based perovskites Mazin, I. I.; Singh, D. J. Physical Review B, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevB.56.2556	journal	August 1997
Electronic and magnetic properties of the 4d itinerant ferromagnet SrRuO3 Singh, David J. Journal of Applied Physics, Vol. 79, Issue 8 https://doi.org/10.1063/1.361618	journal	January 1996
Ordering, metastability and phase transitions in two-dimensional systems Kosterlitz, J M; Thouless, D J Journal of Physics C: Solid State Physics, Vol. 6, Issue 7, p. 1181-1203 https://doi.org/10.1088/0022-3719/6/7/010	journal	April 1973
Magnetic order and electronic structure of the $5 d^{3}$ double perovskite ${Sr}_{2} {ScOsO}_{6}$ Taylor, A. E.; Morrow, R.; Singh, D. J. Physical Review B, Vol. 91, Issue 10 https://doi.org/10.1103/PhysRevB.91.100406	journal	March 2015
The magnetic form factor of Mn ²⁺ in MnO by powder neutron diffraction Jacobson, A. J.; Tofield, B. C.; Fender, B. E. F. Journal of Physics C: Solid State Physics, Vol. 6, Issue 9 https://doi.org/10.1088/0022-3719/6/9/019	journal	May 1973
Covalency Effects in Magnetic Interactions Tofield, B. C. Le Journal de Physique Colloques, Vol. 37, Issue C6 https://doi.org/10.1051/jphyscol:19766115	journal	December 1976
Magnetic Properties of SrRuO ₃ and CaRuO ₃ Longo, J. M.; Raccah, P. M.; Goodenough, J. B. Journal of Applied Physics, Vol. 39, Issue 2 https://doi.org/10.1063/1.1656282	journal	February 1968
Electrical properties of CaRuO3 and SrRuO3 single crystals Bouchard, R. J.; Gillson, J. L. Materials Research Bulletin, Vol. 7, Issue 9 https://doi.org/10.1016/0025-5408(72)90075-X	journal	September 1972
Route to high Néel temperatures in 4 $d$ and 5 $d$ transition metal oxides Middey, S.; Nandy, Ashis Kumar; Pandey, S. K. Physical Review B, Vol. 86, Issue 10 https://doi.org/10.1103/PhysRevB.86.104406	journal	September 2012
Antiferromagnetism. Theory of Superexchange Interaction Anderson, P. W. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.350	journal	July 1950
Band model for magnetism of transition metals in the spin-density-functional formalism Gunnarsson, O. Journal of Physics F: Metal Physics, Vol. 6, Issue 4 https://doi.org/10.1088/0305-4608/6/4/018	journal	April 1976
Spin-density-wave antiferromagnetism in chromium Fawcett, Eric Reviews of Modern Physics, Vol. 60, Issue 1 https://doi.org/10.1103/RevModPhys.60.209	journal	January 1988
Origin of the High Néel Temperature in ${SrTcO}_{3}$ Mravlje, Jernej; Aichhorn, Markus; Georges, Antoine Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.197202	journal	May 2012
Temperature Dependence of the Magnetic Excitations in Nickel Mook, H. A.; Lynn, J. W.; Nicklow, R. M. Physical Review Letters, Vol. 30, Issue 12 https://doi.org/10.1103/PhysRevLett.30.556	journal	March 1973

Cited By (4)

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
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 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

Similar Records

Itinerant ferromagnetism in van der Waals

{Fe}_{5 - x} {Ge Te}_{2}

crystals above room temperature

Journal Article · Wed Aug 19 00:00:00 EDT 2020 · Physical Review B · OSTI ID:1185984

Zhang, Hongrui; Chen, Rui; Zhai, Kun; +9 more

Frustrated magnetic interactions in an

S = 3 / 2

bilayer honeycomb lattice compound

{Bi}_{3} {Mn}_{4} O_{12}

(

{NO}_{3}

)

Journal Article · Tue Oct 22 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1185984

Matsuda, Masaaki; Dissanayake, Sachith E.; Abernathy, Douglas L.; +4 more

Electronic and magnetic properties of electron-doped

V_{2} O_{5}

and

{NaV}_{2} O_{5}

Journal Article · Thu Sep 17 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1185984

Bhandari, Churna; Lambrecht, Walter R. L.

Related Subjects

36 MATERIALS SCIENCE

Title: Electronic structure and the origin of the high ordering temperature in SrRu 2 O 6

Citation Formats

References (22)

Cited By (4)

Similar Records

Related Subjects

Title: Electronic structure and the origin of the high ordering temperature in ${SrRu}_{2} O_{6}$