Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide

TitleAb initio pseudopotential calculation of the equilibrium structure of tin monoxide
Publication TypePalaiseau Article
Acknowledgements

None

Author Address

Meyer, M (Reprint Author), Ecole Polytech, Solides Irradies Lab, CEA, CNRS,UMR 7642, F-91128 Palaiseau, France. Ecole Polytech, Solides Irradies Lab, CEA, CNRS,UMR 7642, F-91128 Palaiseau, France. Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00133 Rome, Italy.

Meyer, M, Onida, G, Palummo, M, Reining, L
Year of Publication2001
JournalPhys. Rev. B
Volume6404
Keywordspaper
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.

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