First-Principles Study of Structural and Vibrational Properties of α-SiO₂ under Pressure

Abstract:

Using first principles approach, we present the structural, vibrational and dielectric properties of α-SiO₂. The calculations have been carried out within the density functional perturbation theory and linear response formalism using the norm-concerving pseudopotentials and a plane wave basis. All the vibrational modes identified are in good agreement with experiment. The calculated infrared spectra are also in good agreement with available experimental results both for the positions and the intensities of the main peaks. We find that the modes Eu7 and A2u4 splits in two respectively at high hydrostaticpressures. Then we calculate the infrared spectra under high pressure of different orientations. The vibrational modes in different phase transitions are reported and discussed respectively.

• Periodical: Applied Mechanics and Materials (Volume 775)
• Pages: 191-196
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.775.191
• Online since: July 2015
• Authors: Xiao Wei Lei*, Yong Song, Kuo Yang, Hui Zhao
• Keywords: Dielectric Properties, First-Principles, Infrared Spectrum, Pressure, α-SiO₂

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