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The Bethe-Slater curve revisited; new insights from electronic structure theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Fed Univ Para, Fac Fis, Belem, PA, Brazil.
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.
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2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, article id 4058Article in journal (Refereed) Published
Abstract [en]

The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys. Rev. Lett. 116, 217202 (2016)] we reported that the dominant nearestneighbour (NN) interaction for 3d metals in the bcc structure indeed follows the BS curve, but the trends through the series showed a richer underlying physics than was initially assumed. The orbital decomposition of the inter-site exchange couplings revealed that various orbitals contribute to the exchange interactions in a highly non-trivial and sometimes competitive way. In this communication we perform a deeper analysis by comparing 3d metals in the bcc and fcc structures. We find that there is no coupling between the E-g orbitals of one atom and T-2g orbitals of its NNs, for both cubic phases. We demonstrate that these couplings are forbidden by symmetry and formulate a general rule allowing to predict when a similar situation is going to happen. In gamma-Fe, as in alpha-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP , 2017. Vol. 7, article id 4058
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-330728DOI: 10.1038/s41598-017-04427-9ISI: 000403874900041PubMedID: 28642615OAI: oai:DiVA.org:uu-330728DiVA, id: diva2:1148172
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

Erratum

doi:10.1038/s41598-017-09611-5

In the original version of this Article, Y. O. Kvashnin was incorrectly affiliated with ‘Faculdade de Fisica, Universidade Federal do Para, Belem, PA, Brazil’. The correct affiliation is listed below.

Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120, Uppsala, Sweden.

This error has now been corrected in the PDF and HTML versions of the Article.

Available from: 2017-10-10 Created: 2017-10-10 Last updated: 2018-04-07Bibliographically approved
In thesis
1. Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations
Open this publication in new window or tab >>Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces.

We have implemented new features in the RS-LMTO-ASA method, such as the calculation of (a) Bloch Spectral Function (BSF), (b) orbital resolved Jij and (c) Dzyaloshinskii-Moriya interaction (DMI). Using (a), we have shown that one can calculate the dispersion relation for bulk systems using a real space method. Furthermore, the dispersion relation was revealed to be existent even for finite one-dimensional structures, such as the Mn chain on Au(111) and Ag(111) surfaces. With (b), we have investigated the orbital resolved exchange coupling parameter Jij for 3d metals. It is demonstrated that the nearest neighbor (NN) interaction for bcc Fe has intriguing behavior, however, the contribution coming from the T2g orbitals favours the anti-ferromagnetic coupling behavior. Moreover, the Fermi surface for bcc Fe is formed mostly by the T2g orbitals and these are shown to be highly Heisenberg-like, i.e. do not depend significantly on the magnetic configuration. Later, the same approach was used to study other transition metals, such as Cr, Mn, Co and Ni. In the end, we have presented the results obtained with the implementation (c). Our results have shown the large dependence of the DMI values, both the strength and direction, with respect to which magnetic configuration they are calculated from. We argue that, for the investigated systems, the non-collinearity induces currents (spin and charge) that will influence directly the DMI vectors.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2018. p. 85
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1663
Keyword
ab initio, exchange interactions, non-collinear magnetism
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-347812 (URN)978-91-513-0315-4 (ISBN)
Public defence
2018-05-29, Seminar Room, Universidade Federal do Pará, Av. Augusto Correa 01, Belém, PA, Brazil, Belém, 10:00 (English)
Opponent
Supervisors
Note

The public defence can also be followed on livestream at Rosetta room, Ång/10239, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala

Available from: 2018-05-07 Created: 2018-04-07 Last updated: 2018-05-07

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