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

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

Internet

http://hdl.handle.net/20.500.11937/18063

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