Electronic structure of SnO2 (110) surface

The electronic structure of the stoichiometric and reduced SnO2 (110) surfa ces is studied with first-principles calculations. Calculations are carried out with two complementary self-consistent nb initio-DFT-GGA methods. Surf ace relaxation is considered, where the most prominent feature turns out to be the surface layer in-plane oxygen displacement of the reduced surface o utwards, about 0.4 Angstrom with respect to the surface layer tin atoms. Th e electronic structure of the relaxed surfaces is considered in terms of at omic orbitals and rehybridization, and the surface band structure. The band s are flat at the stoichiometric surface, but strong dispersion occurs at t he reduced surface. The dispersion results in electronic levels into the ba nd gap, which have also been experimentally observed. (C) 2000 Elsevier Sci ence Ltd. All rights reserved.