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Electronic Structur...
Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials
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- Rodrigues, Debora C. M. (författare)
- Uppsala universitet,Materialteori,Faculdade de Física, Universidade Federal do Pará
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Bergman, Anders (preses)
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- Pereiro, Manuel (preses)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Eriksson, Olle (preses)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Petrilli, Helena, Prof. (opponent)
- University of São Paulo
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(creator_code:org_t)
- ISBN 9789155499037
- Uppsala : Acta Universitatis Upsaliensis, 2017
- Engelska 39 s.
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Serie: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 1510
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Physics with spec. in Atomic, Molecular and Condensed Matter Physics
- Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik
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