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Dresden 2009 – scientific programme

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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: Talk

Thursday, March 26, 2009, 17:00–17:15, HSZ 02

Ab initio g-tensor calculation for paramagnetic surface states — •Martin Rohrmüller1, Uwe Gerstmann1,2, and Wolf Gero Schmidt11Theoretische 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).

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