SwePub - search: WFRF:(Schueler Malte)

Enumeration	Reference	Cover	Find
1.	Bhandary, Sumanta, et al. (author) Correlated electron behavior of metal-organic molecules : Insights from density functional theory combined with many-body effects using exact diagonalization 2016 In: PHYSICAL REVIEW B. - 2469-9950. ; 93:15 Journal article (peer-reviewed)abstract 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.

Bhandary, Sumanta, et al. (author)
Correlated electron behavior of metal-organic molecules : Insights from density functional theory combined with many-body effects using exact diagonalization
2016
In: PHYSICAL REVIEW B. - 2469-9950. ; 93:15
Journal article (peer-reviewed)abstract
- 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.

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