Volume dependence of the dielectric properties of amorphous SiO2

• Using first principles calculations, the analysis of the dielectric properties of amorphous SiO2 (am-SiO2) was performed. We found that the am-SiO2 properties are volume dependent, and the dependence is mainly induced by the variation of nanoporosity at the atomic scale. In particular, both ionic and electronic contributions to the static dielectric constants are functions of volume with clear trends. Moreover, using the unique parameterization of the dielectric function provided in this work, we predict dielectric functions at imaginary frequencies of different SiO2 polymorphs having similar band gap energies.

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NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

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