FIRST-PRINCIPLES STUDY OF SnO2 (110)

Accurate first-principles calculations are used to study the relaxed stoichiometric and reduced SnO2 (110) surfaces. The reliability of the calculations is supported by tests on the perfect crystal. Sizable atomic relaxations at both surfaces are found. Oxygen loss leaves electron density around surface Sn atoms, which can be regarded as being in the Sn2+ state. There are gap states for the reduced but not for the stoichiometric surface.