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.

Meyer, M., Onida, G., Palummo, M., Reining, L. (2001). Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide. PHYSICAL REVIEW. B, CONDENSED MATTER, 64(4), 451191-451199.

Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

PALUMMO, MAURIZIA;
2001-01-01

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.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - Fisica della Materia
English
Con Impact Factor ISI
tin derivative; tin oxide; unclassified drug; article; calculation; chemical structure; crystal structure; density; parameter; structure analysis
Meyer, M., Onida, G., Palummo, M., Reining, L. (2001). Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide. PHYSICAL REVIEW. B, CONDENSED MATTER, 64(4), 451191-451199.
Meyer, M; Onida, G; Palummo, M; Reining, L
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/53237
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