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Electronic structur...
Electronic structure and exchange interactions of insulating double perovskite La2CuRuO6
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- Panda, Swarup K. (author)
- Uppsala universitet,Materialteori
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- Kvashnin, Yaroslav O. (author)
- Uppsala universitet,Materialteori
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
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- Dasgupta, I. (author)
- 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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- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2016
- 2016
- English.
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In: PHYSICAL REVIEW B. - 2469-9950. ; 94:6
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- ref (subject category)
- art (subject category)
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