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Correlated electron behavior of metal-organic molecules: Insights from density functional theory combined with many-body effects using exact diagonalization
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics. Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria..
Univ Bremen, Inst Theoret Phys, Otto Hahn Allee 1, D-28359 Bremen, Germany.;Univ Bremen, Bremen Ctr Computat Mat Sci, Falturm 1, D-28359 Bremen, Germany..
Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 15, 155158Article in journal (Refereed) Published
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Abstract [en]

A proper theoretical description of the electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. We apply density functional theory and an exact diagonalization method in a many-body approach to study the ground-state electronic configuration of an iron porphyrin (FeP) molecule. Our study reveals that the consideration of multiple Slater determinants is important, and FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal-field effects, on-site Coulomb repulsion, and hybridization between the Fe-d orbitals and ligand N-p states. The mechanism of switching between two close-lying electronic configurations of Fe-d orbitals is shown. We discuss the generality of the suggested approach and the possibility to properly describe the electronic structure and related low-energy physics of the whole class of correlated metal-centered organometallic molecules.

Place, publisher, year, edition, pages
2016. Vol. 93, no 15, 155158
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-297348DOI: 10.1103/PhysRevB.93.155158ISI: 000374948400003OAI: oai:DiVA.org:uu-297348DiVA: diva2:941994
Funder
Carl Tryggers foundation Swedish Research CouncilKnut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationGerman Research Foundation (DFG), FOR 1346
Available from: 2016-06-23 Created: 2016-06-22 Last updated: 2017-01-25Bibliographically approved

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