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arXiv · 1001.1843

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

D. Marrocchelli·M. Salanne·P. A. Madden·C. Simon·P. Turq
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Abstract

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.

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D. Marrocchelli, M. Salanne, P. A. Madden, C. Simon, P. Turq. 2010-01-12. The construction of a reliable potential for GeO2 from first-principles. https://doi.org/10.1080/00268970902845347

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