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Electronic structure and exchange interactions of insulating double perovskite La2CuRuO6
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Indian Assoc Cultivat Sci, Dept Solid State Phys, Kolkata 700032, India.;Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India..
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 94, no 6, 064427Article in journal (Refereed) Published
Abstract [en]

We have performed first-principles calculations of the electronic and magnetic properties of insulating double perovskite compound La2CuRuO6 (LCRO) which has recently been reported to exhibit intriguing magnetic properties. We derived a tight-binding Hamiltonian for LCRO based on the Nth-order muffin-tin orbital (NMTO) downfolding technique. The computed on-site energies and hopping integrals are used to estimate the dominant exchange interactions employing an extended Kugel-Khomskii model. This way the dominant exchange paths were identified and a low-energy spin model was proposed. The Green function method based on the magnetic force theorem has also been used to extract the exchange interactions to provide a more accurate estimation and to justify the model calculations. Our results show that the nearest neighbor (NN) Cu-Ru magnetic interactions are very much direction dependent and a strong antiferromagnetic next nearest neighbor Ru-Ru interaction along the crystallographic b axis is responsible for the magnetic frustration observed experimentally in this system. We argue that due to the broken symmetry, NN Cu-Ru interaction becomes stronger along one direction than the other, which essentially reduces the amount of frustration and helps the system to achieve an antiferromagnetic ground state at low temperature. A detailed microscopic explanation of the exchange mechanism is discussed. We also find that spin-orbit coupling effect is significant and causes a canting of the Ru spin with respect to the Cu moments.

Place, publisher, year, edition, pages
2016. Vol. 94, no 6, 064427
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-303267DOI: 10.1103/PhysRevB.94.064427ISI: 000381888500003OAI: oai:DiVA.org:uu-303267DiVA: diva2:971462
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation, 2013.0020 2012.0031eSSENCE - An eScience Collaboration
Available from: 2016-09-16 Created: 2016-09-15 Last updated: 2016-09-16Bibliographically approved

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Panda, Swarup K.Kvashnin, Yaroslav O.Sanyal, BiplabEriksson, Olle
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