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Magnetic and electronic structure of Mn nanostructures on Ag(111) and Au(111)
Fed Univ Para, Fac Fis, BR-66059 Belem, PA, Brazil..
Fed Univ Para, Fac Fis, BR-66059 Belem, PA, Brazil.;Univ Fed Oeste Para, Inst Engn & Geociencias, Santarem, PA, Brazil..
Fed Univ Para, Fac Fis, BR-66059 Belem, PA, Brazil.;Inst Fed Para, Campus Belem, Belem, PA, Brazil..
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
Vise andre og tillknytning
2016 (engelsk)Inngår i: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, nr 1, artikkel-id 014438Artikkel i tidsskrift (Fagfellevurdert) Published
Resurstyp
Text
Abstract [en]

We present results of the electronic and magnetic structure of Mn nanowires adsorbed on Ag(111) and Au(111) surfaces. For finite Mn nanowires on Ag(111) and Au(111) surfaces, our ab initio results show that the large difference between the spin-orbit splitting of these two surfaces leads to completely different magnetic configurations. The magnetic ordering for Mn nanowires adsorbed on Ag(111) is governed by the strong exchange interaction between Mn adatoms. For Mn nano-chains on Au(111), the competition between Heisenberg and Dzyaloshinskii-Moriya interactions leads to a complex magnetic structure of the clusters considered here. Among the more conspicuous results we note a spin-spiral helical type for the nanowire with seven atoms, and a complex magnetic configuration incommensurate with the substrate lattice for a double-sized Mn wire. The effect of the structural relaxation is also investigated, showing sensitivity of the exchange interactions to the bond distance to the substrate. We also demonstrate that small changes in the band filling of these Mn chains results in drastically different changes of the interatomic exchange. Finally, we show that dispersion of the electronic energy spectrum is possible even in nanostructures with bounded spatial extension.

sted, utgiver, år, opplag, sider
2016. Vol. 93, nr 1, artikkel-id 014438
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-279629DOI: 10.1103/PhysRevB.93.014438ISI: 000369216100007OAI: oai:DiVA.org:uu-279629DiVA, id: diva2:910007
Forskningsfinansiär
Swedish Research CouncileSSENCE - An eScience CollaborationKnut and Alice Wallenberg FoundationTilgjengelig fra: 2016-03-08 Laget: 2016-03-02 Sist oppdatert: 2018-04-07bibliografisk kontrollert
Inngår i avhandling
1. Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations
Åpne denne publikasjonen i ny fane eller vindu >>Electronic structure and exchange interactions from ab initio theory: New perspectives and implementations
2018 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
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.

sted, utgiver, år, opplag, sider
Uppsala: Acta Universitatis Upsaliensis, 2018. s. 85
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1663
Emneord
ab initio, exchange interactions, non-collinear magnetism
HSV kategori
Forskningsprogram
Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik
Identifikatorer
urn:nbn:se:uu:diva-347812 (URN)978-91-513-0315-4 (ISBN)
Disputas
2018-05-29, Seminar Room, Universidade Federal do Pará, Av. Augusto Correa 01, Belém, PA, Brazil, Belém, 10:00 (engelsk)
Opponent
Veileder
Merknad

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

Tilgjengelig fra: 2018-05-07 Laget: 2018-04-07 Sist oppdatert: 2018-10-08

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