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Electronic and magnetic properties of single Fe atoms on a CuN surface: Effects of electron correlations
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.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Harvard, Sch Engn & Appl Sci, 29 Oxford St, Cambridge, MA 02138 USA.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 14, 140101Article in journal (Refereed) Published
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Abstract [en]

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach, and the local density approximation plus dynamical mean-field theory (LDA+DMFT). The impurity problem in LDA+DMFT is solved through exact diagonalization and in the Hubbard-I approximation. The comparison of the one-particle spectral functions obtained from LSDA, LSDA+U, and LDA+DMFT show the importance of dynamical correlations for the electronic structure of this system. Most importantly, we focused on the magnetic anisotropy and found that neither LSDA nor LSDA+U can explain the measured high values of the axial and transverse anisotropy parameters. Instead, the spin excitation energies obtained from our LDA+DMFT approach with exact diagonalization agree significantly better with experimental data. This affirms the importance of treating fluctuating magnetic moments through a realistic many-body treatment when describing this class of nanomagnetic systems. Moreover, it facilitates insight to the role of the hybridization with surrounding orbitals.

Place, publisher, year, edition, pages
2016. Vol. 93, no 14, 140101
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-283304DOI: 10.1103/PhysRevB.93.140101ISI: 000373311500001OAI: oai:DiVA.org:uu-283304DiVA: diva2:918925
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationeSSENCE - An eScience Collaboration
Available from: 2016-04-12 Created: 2016-04-12 Last updated: 2016-05-18Bibliographically approved

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Panda, Swarup K.Di Marco, IgorGrånäs, OscarEriksson, OlleFransson, Jonas

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