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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.95: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

Ab-initio calculation of Hubbard U parameter for solids — •Ersoy Sasioglu, Christoph Friedrich, and Stefan Blügel — Peter Grünberg Institut and Institute forAdvanced Simulation, Forschungszentrum Jülich and JARA, 52425Jülich, Germany

The problem of calculating Hubbard U parameter for solids from first-principles has been addressed by several authors and a number of different approaches have been proposed. Among them, the constrained random-phase approximation (cRPA) has recently become the most popular [1]. The basic idea of the cRPA is to define an effective Coulomb interaction U between the localized d (f) electrons by restricting the screening processes to those that are not explicitly treated in the effective model Hamiltonian. Using Wannier functions within the FLAPW method [2] we have developed a parameter-free realization of the cRPA method [3]. Employing the cRPA method we have calculated the Hubbard U parameter for different classes of materials such as transition metals [3], half-metallic magnets [4], carbon-based systems [5], and surfaces of metals and insulators [6]. This work has been supported in part by DFG-FOR-1346.
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www.flapw.de
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E. Şaşioğlu et al., Phys. Rev. Lett. 109, 146401 (2012).