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Sökning: WFRF:(Wehling Tim) > (2016) > Correlated electron...

LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00003131naa a2200361 4500
001oai:DiVA.org:uu-297348
003SwePub
008160622s2016 | |||||||||||000 ||eng|
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-2973482 URI
0247 a https://doi.org/10.1103/PhysRevB.93.1551582 DOI
040 a (SwePub)uu
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Bhandary, Sumantau Uppsala universitet,Materialfysik,Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria.4 aut
2451 0a Correlated electron behavior of metal-organic molecules :b Insights from density functional theory combined with many-body effects using exact diagonalization
264 1c 2016
338 a print2 rdacarrier
520 a 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.
650 7a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe
650 7a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng
7001 a Schueler, Malteu 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.4 aut
7001 a Thunstroem, Patriku Vienna Univ Technol, Inst Solid State Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria.4 aut
7001 a di Marco, Igoru Uppsala universitet,Materialfysik4 aut0 (Swepub:uu)igodi229
7001 a Brena, Barbarau Uppsala universitet,Materialfysik4 aut0 (Swepub:uu)bbr15304
7001 a Eriksson, Olleu Uppsala universitet,Materialfysik4 aut0 (Swepub:uu)olleerik
7001 a Wehling, Timu 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.4 aut
7001 a Sanyal, Biplabu Uppsala universitet,Materialfysik4 aut0 (Swepub:uu)bisan676
7102 a Uppsala universitetb Materialfysik4 org
7730 t PHYSICAL REVIEW Bg 93:15q 93:15x 2469-9950
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-297348
8564 8u https://doi.org/10.1103/PhysRevB.93.155158

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