The construction of a reliable potential for GeO2 from first-principles

Dario Marrocchelli (1) , Mathieu Salanne (2) , Paul A Madden (3) , Christian Simon (4) , Pierre Turq (4)

1 School of Chemistry, University of Edinburgh
2 PECSA - Physicochimie des Electrolytes, Colloïdes et Sciences Analytiques
3 University of Oxford
4 LPMA - Laboratoire de Probabilités et Modèles Aléatoires

The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained with the expression proposed for the dielectric function of polarizable ionic solutions by Weis et al. [J.M. Caillol, D. Levesque and J.J. Weis, J. Chem. Phys., 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated to tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.

Mots clés: Physical Sciences

Dario Marrocchelli, Mathieu Salanne, Paul A Madden, Christian Simon, Pierre Turq. The construction of a reliable potential for GeO2 from first-principles. Molecular Physics, 2009, 107 (04-06), pp.443-452. ⟨10.1080/00268970902845347⟩. ⟨hal-00513270⟩