Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

The electronic structure, the static and high frequency dielectric tensors, and the infrared (IR) spectrum of fayalite Fe2SiO4, the Fe-rich end-member of olivine solid solutions, are explored at an ab initio quantum mechanical level, by using an all-electron Gaussian type basis set, the B3LYP hybrid...

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Bibliographic Details
Main Authors:	Noël, Y., De La Pierre, Marco, Maschio, L., Rérat, M., Zicovich-Wilson, C., Dovesi, R.
Format:	Journal Article
Published:	John Wiley & Sons Inc 2012
Subjects:	olivine fayalite electronic structure hybrid functional quantum mechanical infrared spectrum
Online Access:	http://hdl.handle.net/20.500.11937/18063

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