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000014821 1001_ $$0P:(DE-Juel1)VDB63896$$aSasioglu, E.$$b0$$uFZJ
000014821 245__ $$aEffective Coulomb interaction in transition metals from constrained random-phase approximation
000014821 260__ $$aCollege Park, Md.$$bAPS$$c2011
000014821 300__ $$a121101
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000014821 440_0 $$04919$$aPhysical Review B$$v83$$x1098-0121$$y12
000014821 500__ $$3POF3_Assignment on 2016-02-29
000014821 500__ $$aFruitful 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.
000014821 520__ $$aThe effective on-site Coulomb interaction (Hubbard U) between localized d electrons in 3d, 4d, and 5d transition metals is calculated employing a parameter-free realization of the constrained random-phase approximation using Wannier functions within the full-potential linearized augmented-plane-wave method. The U values lie between 1.5 and 5.7 eV and depend on the crystal structure, spin polarization, d electron number, and d orbital filling. On the basis of the calculated U parameters, we discuss the strength of the electronic correlations and the instability of the paramagnetic state toward the ferromagnetic one for 3d metals.
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000014821 7001_ $$0P:(DE-Juel1)VDB418$$aFriedrich, C.$$b1$$uFZJ
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