The construction of a reliable potential for GeO2 from first principles

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 paramet...

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Dades bibliogràfiques
Autors principals: Marrocchelli, D, Salanne, M, Madden, P, Simon, C, Turq, P
Format: Journal article
Idioma:English
Publicat: 2009
Descripció
Sumari: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 using the expression proposed for the dielectric function of polarizable ionic solutions reported by Weis et al. [J. Chem. Phys. 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated with tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.