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Correlation effects and orbital magnetism of Co clusters
Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands..
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.
Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany.;Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany.;JARA, D-52425 Julich, Germany..
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 22, 224428Article in journal (Refereed) PublishedText
Abstract [en]

Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic moment with respect to the cluster size and how competing interactions contribute to the quenching of orbital magnetism. We investigate here different theoretical methods to calculate the spin and orbital moments of Co clusters, and assess the performances of the methods in comparison with experiments. It is shown that density-functional theory in conventional local density or generalized gradient approximations, or even with a hybrid functional, severely underestimates the orbital moment. As natural extensions/corrections, we considered the orbital polarization correction, the LDA+U approximation as well as the LDA+DMFT method. Our theory shows that of the considered methods, only the LDA+DMFT method provides orbital moments in agreement with experiment, thus emphasizing the importance of dynamic correlations effects for determining fundamental magnetic properties of magnets in the nanosize regime.

Place, publisher, year, edition, pages
2016. Vol. 93, no 22, 224428
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-299872DOI: 10.1103/PhysRevB.93.224428ISI: 000378811500006OAI: oai:DiVA.org:uu-299872DiVA: diva2:950238
Funder
Swedish Research CouncileSSENCE - An eScience CollaborationStandUpSwedish National Infrastructure for Computing (SNIC)Knut and Alice Wallenberg Foundation, 2013.0020; 2012.0031EU, European Research Council, 338957
Available from: 2016-07-28 Created: 2016-07-28 Last updated: 2016-07-28Bibliographically approved

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Di Marco, IgorGrånäs, OscarEriksson, Olle
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