Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine

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Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine

The reflectance spectrum of one member of the garnet family, Mn3Al2Si3O12 spessartine, was computed at the ab initio level with an all electron Gaussian type basis set and the B3LYP Hamiltonian. The static high frequency dielectric constant was obtained by applying the Coupled Perturbed Kohn Sham sc...

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Bibliographic Details
Main Authors:	Ferrari, A., Demichelis, Raffaella, Pascale, F., Meyer, A., Maschio, L., Dovesi, R.
Other Authors:	AIP Editorial Board
Format:	Conference Paper
Published:	AIP Publishers 2015
Online Access:	http://hdl.handle.net/20.500.11937/27978

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