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Volume dependence of the dielectric properties of amorphous SiO2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-5249-0211
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2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 10, 7483-7489 p.Article in journal (Refereed) Published
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Abstract [en]

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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2016. Vol. 18, no 10, 7483-7489 p.
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-184522DOI: 10.1039/c5cp06775hISI: 000371608600062PubMedID: 26902661Scopus ID: 2-s2.0-84960146396OAI: oai:DiVA.org:kth-184522DiVA: diva2:917472
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QC 20160406

Available from: 2016-04-06 Created: 2016-04-01 Last updated: 2016-04-06Bibliographically approved

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