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 SnO2. 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.

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide / M. Meyer, G. Onida, M. Palummo, L. Reining. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 64:4(2001 Jul 15), pp. 045119.045119.1-045119.045119.9.

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

G. Onida
Secondo
;
2001

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 SnO2. 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.
electronic-structure; SNO2; surface; OXIDE; GEO2; TEO2
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/190625
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