Ab initiog ‐tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces

Abstract

AbstractAb initio calculations of the electronic g ‐tensor of paramagnetic states at surfaces are presented taking the adsorption of hydrogen atoms at silicon surfaces as an example. We show that for silicon surfaces with different hydrogen coverages, the g ‐tensor is by far more characteristic than the hyperfine splitting of the Si dangling bonds or the adsorbed H atoms.This holds also in the case of powder spectra (e.g. amorphous or microcrystalline material) where only the angular average of the spectra is available from experiments. Hence, the ab initio calculation of the g ‐tensor should be in general a basic key to a better understanding of the microscopic structure of paramagnetic surfaces or interfaces (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)