Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide - art. no. 045119

We present an ab initio pseudopotential calculation of the structural prope rties of stannous oxide SnO. We discuss the delicate balance of different c ontributions to the cohesion of this material, and compare the monoxide to the dioxide SnO2. We point out how different choices concerning the pseudop otential of tin may dramatically influence the resulting equilibrium struct ure of SnO, and show that the physically most appropriate choice leads to e xcellent agreement with experiment.