Dresden 2014 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

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.
F. Aryasetiawan et al., Phys. Rev. B 74, 125106 (2006).
www.flapw.de
E. Şaşioğlu et al., Phys. Rev. B 83, 121101(R) (2011).
E. Şaşioğlu et al., Phys. Rev. B 88, 134402 (2013).
T. O. Wehling et al., Phys. Rev. Lett. 106, 236805 (2011).
E. Şaşioğlu et al., Phys. Rev. Lett. 109, 146401 (2012).