Correlated electron behavior of metal-organic molecules: Insights from density functional theory combined with many-body effects using exact diagonalization

Bhandary, SumantaUppsala universitet,Materialfysik,Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria. (författare)

Correlated electron behavior of metal-organic molecules : Insights from density functional theory combined with many-body effects using exact diagonalization

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.

Schueler, MalteUniv 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. (författare)
Thunstroem, PatrikVienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria. (författare)
di Marco, IgorUppsala universitet,Materialfysik(Swepub:uu)igodi229 (författare)
Brena, BarbaraUppsala universitet,Materialfysik(Swepub:uu)bbr15304 (författare)
Eriksson, OlleUppsala universitet,Materialfysik(Swepub:uu)olleerik (författare)
Wehling, TimUniv 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. (författare)
Sanyal, BiplabUppsala universitet,Materialfysik(Swepub:uu)bisan676 (författare)
Uppsala universitetMaterialfysik (creator_code:org_t)

Av författaren/redakt...: Bhandary, Sumant ...; Schueler, Malte; Thunstroem, Patr ...; di Marco, Igor; Brena, Barbara; Eriksson, Olle; visa fler...; Wehling, Tim; Sanyal, Biplab; visa färre...

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