Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 26: Focussed session: Theory and computation of electronic structure: new frontiers II (jointly with HL, DS)

O 26.3: Talk

Tuesday, March 15, 2011, 12:00–12:15, TRE Phy

Effective on-site Coulomb interaction in transition metals from constrained RPA — •Ersoy Sasioglu, Christoph Friedrich, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Effective on-site Coulomb interaction (Hubbard U) between localized d electrons in 3d, 4d, and 5d transition metals are calculated employing the recently developed constrained random-phase approximation (cRPA) within the full-potential linearized augmented plane-wave (FLAPW) method [1] using Wannier functions [2]. The obtained Hubbard U parameters lie between 1 and 5 eV and show a non-monotonic behavior across the transition-metal series. We find that the U depends on the crystal structure, spin polarization, d-electron number and filling of the d orbitals rather than d-character of the elements. For most of the isovalent transition metals, U assumes similar values. The obtained U parameters for the 3d series are in good agreement with previous studies as well as available experimental data. Using calculated U parameters we discuss the strength of the electronic correlations and instability of the paramagnetic state towards the ferromagnetic one for 3d transition metals. This work has been supported in part by DFG-FOR-1346.
www.flapw.de
F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel, Phys. Rev. B. 78, 035120 (2008).