Abstract
An efficient scheme to calculate the structural and electronic properties of clean reconstructed or adsorbate-covered surfaces is presented. The method is based on scattering theory and solves self-consistently the Green-function equations describing semi-infinite crystals within the local density functional formalism. Wavefunctions and operators are represented in a flexible, symmetry-adapted basis set of localized Gaussian orbitals to exploit both the full three-dimensional periodicity of the underlying bulk crystal and the short range of the surface-potential deviations from the bulk and vacuum potentials, respectively. Bound states and surface resonances are determined with high spectral resolution so that the bulk and surface contributions to the electronic spectrum are clearly separated. The virtues of the method are exemplified by a discussion of the results for S- or Se-covered Ge (0 0 1) surfaces. Both the structural properties, calculated by total energy minimization, and the electronic properties for the optimized structures are in very good agreement with the experimental data.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
