Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide
|Title||Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide|
|Publication Type||Palaiseau Article|
|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|
|Publisher||AMERICAN PHYSICAL SOC|
|Year of Publication||2001|
|Journal||Phys. Rev. B|
|Type of Work||Article|
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.