Journal Article

PreJuSER-14821

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Effective Coulomb interaction in transition metals from constrained random-phase approximation

Sasioglu, E.FZJ* ; Friedrich, C.FZJ* ; Blügel, S.FZJ*

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10940  doi:10.1103/PhysRevB.83.121101

Abstract: The effective on-site Coulomb interaction (Hubbard U) between localized d electrons in 3d, 4d, and 5d transition metals is calculated employing a parameter-free realization of the constrained random-phase approximation using Wannier functions within the full-potential linearized augmented-plane-wave method. The U values lie between 1.5 and 5.7 eV and depend on the crystal structure, spin polarization, d electron number, and d orbital filling. On the basis of the calculated U parameters, we discuss the strength of the electronic correlations and the instability of the paramagnetic state toward the ferromagnetic one for 3d metals.

Keyword(s): J

Note: Fruitful discussions with F. Freimuth, A. Schindlmayr, T. Miyake, F. Aryasetiawan, and R. Sakuma are gratefully acknowledged. This work has been supported in part by the DFG through the Research Unit FOR-1346.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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