Dresden 2009 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 24: Magnetic Semiconductors
MA 24.15: Vortrag
Mittwoch, 25. März 2009, 18:30–18:45, HSZ 401
Strong electron correlation in transition-metal (TM) doped silicon crystals — •Frank Küwen1, Roman Leitsmann2 und Friedhelm Bechstedt2 — 1LaserAnwendungsCentrum, Technische Universität Clausthal, Am Stollen 19, 38640 Goslar — 2Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena
A first priniciple investigation in density functional theory (DFT) has been made for TM doped silicon bulk crystals as well as for Si nanoparticles. Using the Vienna ab inito simulation package (VASP) we have calculated for relaxed geometries, single-particle energies, and magnetic moments in the spin-polarized generalized gradient approximation (GGA). The strong electron correlation has been taken into account through an effective Coulomb interaction via GGA+U and a non-local exchange-correlation potential within the Heyd-Scuseria-Ernzerhof (HSE) approach. The comparison of the resulting density of states (DOS) reveal significant influence of the strong electron correlation on the DOS, especially on the fundamental gap region, and hence on the total magnetic moments of the nanocrystals with TM atoms at different doping sites.