uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
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.
Show others and affiliations
2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 15, 155158Article in journal (Refereed) PublishedText
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: 2016-06-23Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
di Marco, IgorBrena, BarbaraEriksson, OlleSanyal, Biplab
By organisation
Materials Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 141 hits
ReferencesLink to record
Permanent link

Direct link