Dynamical charge tensors and infrared spectrum of amorphous SiO2

Alfredo Pasquarello, Roberto Car

Research output: Contribution to journalArticle

128 Scopus citations

Abstract

Using a model structure consisting of a network of corner sharing tetrahedra, we calculate the infrared spectrum of amorphous SiO2 within a first-principles approach and find good agreement with experiment both for the positions and the intensities of the main peaks. In addition to the vibrational properties, this required the dynamical charge tensors, which were obtained applying the recent quantum polarization theory. The relative intensities in the spectrum depend sensitively on the charge tensors and their anisotropic components are crucial to obtain good agreement with experiment. We find that the Born charges can be correlated to the local structural properties. 1997

Original languageEnglish (US)
Pages (from-to)1766-1769
Number of pages4
JournalPhysical review letters
Volume79
Issue number9
DOIs
StatePublished - Jan 1 1997

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Dynamical charge tensors and infrared spectrum of amorphous SiO<sub>2</sub>'. Together they form a unique fingerprint.

Cite this