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

• Main Authors: Marrocchelli, D, Salanne, M, Madden, P. A, Simon, C, Turq, P
• Format: Journal Article
• Language: English
• Published: 12-01-2010
• Subjects: Physics - Disordered Systems and Neural Networks; Physics - Materials Science
• DOI: 10.48550/arxiv.1001.1843

Mol. Phys., 107 (4 - 6) 443-452 (2009) 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.