Ab initiopseudopotential calculation of the equilibrium structure of tin monoxide
- 9 July 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (4) , 045119
- https://doi.org/10.1103/physrevb.64.045119
Abstract
We present an ab initio pseudopotential calculation of the structural properties of stannous oxide SnO. We discuss the delicate balance of different contributions to the cohesion of this material, and compare the monoxide to the dioxide We point out how different choices concerning the pseudopotential of tin may dramatically influence the resulting equilibrium structure of SnO, and show that the physically most appropriate choice leads to excellent agreement with experiment.
Keywords
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