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Correlated electron...
Correlated electron behavior of metal-organic molecules : Insights from density functional theory combined with many-body effects using exact diagonalization
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- Bhandary, Sumanta (author)
- Uppsala universitet,Materialfysik,Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria.
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- Schueler, Malte (author)
- 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.
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- Thunstroem, Patrik (author)
- Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria.
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- di Marco, Igor (author)
- Uppsala universitet,Materialfysik
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- Brena, Barbara (author)
- Uppsala universitet,Materialfysik
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- Eriksson, Olle (author)
- Uppsala universitet,Materialfysik
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- Wehling, Tim (author)
- 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.
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialfysik
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(creator_code:org_t)
- 2016
- 2016
- English.
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In: PHYSICAL REVIEW B. - 2469-9950. ; 93:15
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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