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The standard model of the rare-earths, analyzed from the Hubbard-Iapproximation
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.
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)
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-267579OAI: oai:DiVA.org:uu-267579DiVA: diva2:873687
Available from: 2015-11-24 Created: 2015-11-24 Last updated: 2017-04-12
In thesis
1. Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation
Open this publication in new window or tab >>Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation
2015 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

We describe the rare-earth elements using the Hubbard I approximation. We show that the theory reproduces the cohesive properties, like the volume and bulk modulus, and we find an excellent agreement between theory and experiment for the (inverse) photo emission spectra of the valence band. In addition we reproduce the spin and orbital moments of these elements. This licentiate thesis contains an introduction to the cohesive, magnetic and spectral properties of the rare-earth elements, to density functional theory and to density functional theory in combination with dynamical mean-field theory within the Hubbard I approximation. We also focus on some technical details, e.g. the optimal basis used in the electronic structure code and the role of charge self-consistency in properly describing the valence electrons.

Place, publisher, year, edition, pages
Uppsala universitet, 2015. 81 p.
Keyword
Lantanides, rare earths, cohesive properties, volume, bulk modulus, magnetism, magnetic properties, photoemission spectroscopy, XPS, BIS, Hubbard I Approximation, DMFT, DFT, RSPt, Full Potential Linear Muffin-tin orbitals, 4f electrons, localization, bonding
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-267285 (URN)
Presentation
2015-10-20, A 80121, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 14:20 (English)
Opponent
Supervisors
Available from: 2015-11-24 Created: 2015-11-19 Last updated: 2015-11-24Bibliographically approved
2. Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials
Open this publication in new window or tab >>Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The theoretical studies of several magnetic materials are presented in this thesis. To each of them, it was investigated the electronic structure, by means of density functional theory calculations, and/or magnetization dynamics, in the context of atomistic spin dynamics (ASD).  For bulk properties, we evaluate the magnon spectra of the heavy rare earths (Gd, Tb, Dy, Ho, Er, and Tm), using the exchange parameters and magnetic moments from first-principles calculations in ASD simulations. Additionally, we performed Monte Carlo simulations that nicely reproduced the qualitative trend of lowering of the critical temperatures across the series. Next, we discuss about the microscopic mechanism of the vanishingly low magnetic anisotropy of Permalloy using the concept of the orbital moment anisotropy for Fe and Ni atoms in the alloy.  Turning to surface magnetism, we discuss the use of exchange parameters computed by a noncollinear formalism for 6 monolayers of Fe on the Ir(001) substrate, in order to have a more accurate description of magnons at finite temperature and to obtain good comparison with experimental data. Besides that, we also studied surface magnons on 3 and 9 Ni monolayers on Cu(001) and Cu(111) in order to track the significant surface and/or interface effects and contrast it to properties that are fcc Ni bulk-like. Likewise, we used the Monte Carlo method to estimate the critical temperatures of Ni surfaces and compared with experimental data.  Finally, in the field of low dimensional magnetism, we present the ab-initio calculations for the electronic structure of Cr nanostructures of diverse geometries adsorbed on the Pd(111) surface, with focus on the formation of non-collinear spin configurations, either due to geometric frustration or the spin-orbit coupling provided by the substrate.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2017. 39 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1510
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-319994 (URN)978-91-554-9903-7 (ISBN)
Public defence
2017-06-02, Seminar room, Federal University of Pará, Av. Augusto Correa, 01., Belém, 13:15 (English)
Opponent
Supervisors
Available from: 2017-05-05 Created: 2017-04-12 Last updated: 2017-06-27Bibliographically approved

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Locht, Inka L. M.Kvashnin, Yaroslav O.Rodrigues, Debora C. M.Di Marco, IgorPereiro, ManuelBergman, AndersDelin, AnnaEriksson, Olle

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