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First-principles Dzyaloshinskii-Moryia interaction in a non-collinear framework
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-7314-8469
Instituto de Engenharia e Geociências, Universidade Federal do Oeste do Pará, Santarém, PA, Brazil.
Instituto Federal do Pará, Campus Belém, PA, Brazil.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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(English)Manuscript (preprint) (Other academic)
Abstract [en]

Including dierent terms in the spin-Hamiltonian, we have derived an expression for theDzyaloshinskii-Moryia vector interaction (DMI) where all the three components of the vector canbe calculated independently of the magnetic conguration. Here, we have chosen the Cr triangulartrimer on Au(111) and Mn triangular trimes on Ag(111) and Au(111) surfaces to study the implementationof the derived DMI into the RS-LMTO-ASA method. Our results have shown thatthe DMI value (module and direction) is drastically dierent for collinear and non-collinear states.Based on relation between the spin and charge currents owing in the system and the non-collinearmagnetic conguration of the triangular trimer, we argued that the drastic change between the DMIcalculated considering a collinear and a non-collinear magnetic conguration can be explained bythe mechanism behind the spin and charge currents owing through the atoms when the spins arealigned in a non-collinear fashion.

National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-347808OAI: oai:DiVA.org:uu-347808DiVA, id: diva2:1195949
Available from: 2018-04-07 Created: 2018-04-07 Last updated: 2018-04-07
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
Keywords
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)
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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: 2018-10-08

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Cardias, RamonSzilva, AttilaBergman, AndersNordström, LarsKvashnin, YaroslavFransson, JonasEriksson, Olle

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