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Supercell Calculations of Hyperfine Interactions in Transition-Metal Alloys
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7563-1494
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
(English)Manuscript (preprint) (Other academic)
Abstract [en]

We have performed calculations for the hyperfine field in the disordered Fe0.5Ni0.5 alloy using supercells with up to 864 atoms. The computational scheme is based on exact muffin-tin orbitals and the locally self-consistent Green’s function formalism, which scales linearly with the number of atoms in the supercell. This scheme allows local environment effects, such as chemical and magnetic environment, and short-range order, to be explicitly included. Supercell calculations for Fe-Ni show that while the average fields coincides with that obtained using the coherent potential approximation, there is a significant distribution of the hyperfine fields depending on the local environment. The fields of Fe and Ni show qualitatively different behaviour as a function of the on-site magnetic moment, but scale linearly with the average magnetic moment in the first coordination shell.

National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-78774OAI: oai:DiVA.org:liu-78774DiVA: diva2:535772
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved
In thesis
1. Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
Open this publication in new window or tab >>Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, various methods for studying solids by simulations of quantummechanical equations, have been applied to transition metals and their alloys. Transition metals such as Fe, Ni, and Mn, are not only cornerstones in modern technology, but also key components in the very fabric of the Earth interior. Such systems show highly complex magnetic properties. As shown within this thesis, to understand and predict their properties from a microscopic level, is still a highly demanding task for the the quantum theory of solids. This is especially crucial at elevated temperature and pressure.

It is found that the magnetic degrees of freedom are inseparable from the structural, elastic and chemical properties of such alloy systems. This requires theoretical descriptions capable of handling this interplay. Such schemes are discussed and demonstrated.

Furthermore, the importance of the description of Coulomb correlation effects is demonstrated by DFT calculations and also by going beyond the one-electron description by the LDA+DMFT method.

It is also shown how magnetic interactions in the half-metallic compound NiMnSb can be manipulated by alloying. The stability of these alloys is  also evaluated in calculations, and verified by experimental synthesis at ambient conditions.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 130 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78781 (URN)978-91-7519-885-9 (ISBN)
Public defence
2012-06-14, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 13:15 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

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Ekholm, MarcusTasnádi, FerencAbrikosov, Igor

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