Dresden 2009 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 57: Focused Session: Spin-Orbit Interaction at Surfafces: From the Rashba Effect to Topological States of Matter II
O 57.6: Vortrag
Donnerstag, 26. März 2009, 17:00–17:15, HSZ 02
Ab initio g-tensor calculation for paramagnetic surface states — •Martin Rohrmüller1, Uwe Gerstmann1,2, and Wolf Gero Schmidt1 — 1Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany — 2Institut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, Campus Boucicaut, 140 rue de Lourmel, 75015 Paris, France
The effects of spin-orbit interaction provide an interesting possibility
to investigate the electronic and microscopic structure at surfaces. The
spin-orbit coupling determines e.g. the elements of the electronic
g-tensors which can be observed in electron paramagnetic resonance (EPR)
measurements. Based on double-perturbation theory we are able to
calculate the g-tensor from first principles, using a recently developed
gauge-including projector augmented plane wave (GI-PAW) approach [1] in
the framework of density functional theory.
The presented approach is able to distinguish between different surface
states. In combination with the corresponding experimental EPR data an
unambiguous identification of the microscopic structure of adsorped
species becomes possible. This is demonstrated here for surface defects
at hydrogen-passivated Si(001) and Si(111) surfaces.
[1] Ch.J. Pickard and F. Mauri, Phys. Rev. Lett. 88, 086403 (2002).
[2] U. Gerstmann, A. P. Seitsonen and F. Mauri, phys. stat. sol. (b) 245, 924 (2008).