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Structural and magnetic ground-state properties of gamma-FeMn alloys from ab initio calculations
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.
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 10, 104423- p.Article in journal (Refereed) Published
Abstract [en]

The magnetic properties of fcc-FeMn alloys, especially at the Fe(0.5)Mn(0.5) composition, have been the subject of intense experimental and theoretical investigations for several decades. We carry out an ab initio theoretical study of this system, including simultaneous optimization of structural and magnetic properties, and find that the ground state is the locally relaxed noncollinear 3Q antiferromagnetic structure. We also show that the two most frequently used parameterizations of the generalized gradient approximation not only fail to reproduce the equilibrium lattice constant of FeMn alloys, and consequently the magnetic properties, but also internally yield qualitatively different results. For practical studies of these alloys, which currently attract great attention, we propose a set of approximations, which is internally consistent, and brings the equilibrium lattice constant and magnetic properties in good agreement with the experiment in the whole range of alloy compositions.

Place, publisher, year, edition, pages
American Physical Society , 2011. Vol. 84, no 10, 104423- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-71074DOI: 10.1103/PhysRevB.84.104423ISI: 000294922100002OAI: diva2:444866
Funding Agencies|Goran Gustafsson Foundation for Research in Natural Sciences and Medicine||Swedish e-Science Research Centre (SeRC)||Available from: 2011-09-30 Created: 2011-09-30 Last updated: 2015-08-19
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.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
National Category
Natural Sciences
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)
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

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