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Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
Bayerisches Geoinstitut, Universität Bayreuth, Germany.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Bayerisches Geoinstitut, Universität Bayreuth, Germany.
School of Physics and Astronomy, University of Edinburgh, Edinburgh, UK.
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2013 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 110, no 11Article in journal (Refereed) Published
Abstract [en]

We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mossbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe. DOI: 10.1103/PhysRevLett.110.117206

Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 110, no 11
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-78777DOI: 10.1103/PhysRevLett.110.117206ISI: 000316172500027OAI: oai:DiVA.org:liu-78777DiVA: diva2:535785
Note

Funding Agencies|Swedish e-Science Research Centre (SeRC)||Swedish Research Council|621-2011-4426|Swedish Foundation for Strategic Research (SSF) programs SRL Grant|10-0026|German Science Foundation (DFG)||German Ministry for Education and Research (BMBF)||National Science Foundation-Earth Sciences|EAR-1128799|Department of Energy-Geosciences|DE-FG02-94ER14466|U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences|DE-AC02-06CH11357|

Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2017-12-07Bibliographically 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)
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Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

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Tasnádi, FerencEkholm, MarcusAbrikosov, Igor

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