Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 15, 2009, Pages

  Dias Da Silva, Luis G G V ^a,b   Tiago, Murilo L ^a   Ulloa, Sergio E ^c   Reboredo, Fernando A ^a   Dagotto, Elbio ^a,b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

^c OHIO UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72449132992     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.155443     Document Type: Article

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43. As a general rule, we can use the majority-minority splitting from GW to estimate U for partially occupied d orbitals in other TBrPP- M (M=transition metal-atom) compounds. The strength of U depends crucially on the total magnetization of the molecule (TBrPP-Mn, for instance, has values of U several eVs larger than TBrPP-Co) and on the strength of the TBrPP molecular field.
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47. In this approximation, we are neglecting many-body contributions due to the Coulomb interactions between the electrons in orbital i entering the model (e.g., cobalt d3 z2 -1 electrons) and the electrons in the surface. Such contributions are likely to be much smaller than the interaction effects of electrons within orbital i, which are well captured by the GW calculation in vacuum.