Search: onr:"swepub:oai:DiVA.org:uu-303267" >
Electronic structur...
Electronic structure and exchange interactions of insulating double perovskite La2CuRuO6
-
- Panda, Swarup K. (author)
- Uppsala universitet,Materialteori
-
- Kvashnin, Yaroslav O. (author)
- Uppsala universitet,Materialteori
-
- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
-
show more...
-
- Dasgupta, I. (author)
- Indian Assoc Cultivat Sci, Dept Solid State Phys, Kolkata 700032, India.;Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India.
-
- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
-
show less...
-
(creator_code:org_t)
- 2016
- 2016
- English.
-
In: PHYSICAL REVIEW B. - 2469-9950. ; 94:6
- Related links:
-
https://urn.kb.se/re...
-
show more...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- 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)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database