Journal Article

FZJ-2017-03341

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Correlation effects and orbital magnetism of Co clusters

Peters, L. (Corresponding author) ; Di Marco, I. ; Grånäs, O. ; Şaşıoğlu, E. ; Altun, A. ; Rossen, S.FZJ* ; Friedrich, C.FZJ* ; Blügel, S.FZJ* ; Katsnelson, M. I. ; Kirilyuk, A. ; Eriksson, O.

2016
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/14318  doi:10.1103/PhysRevB.93.224428

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2017

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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