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Title: Quantum-mechanical simulation of the IR reflectance spectrum of Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} spessartine

Abstract

The reflectance spectrum of one member of the garnet family, Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} 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 scheme as implemented in the CRYSTAL code; the Hessian matrix was evaluated numerically starting from the analytical gradients of the total energy with respect to the Cartesian coordinates of the atoms; the oscillator strengths were computed from well localized Wannier functions. An excellent agreement was obtained with the corresponding experimental spectrum, the exception being the very low frequency region.

Authors:
; ; ; ;  [1];  [2]
  1. Dipartimento di Chimica IFM, Università di Torino and NIS-Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy)
  2. Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, UMR-CNRS-7036, Université Henri Poincaré - Nancy I, B.P. 239, 54506 Vandoeuvre-lès-Nancy Cedex 05 (France)
Publication Date:
OSTI Identifier:
22390936
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM SILICATES; C CODES; CARTESIAN COORDINATES; ELECTRONS; GARNETS; HAMILTONIANS; MANGANESE COMPOUNDS; MATRICES; OSCILLATOR STRENGTHS; PERMITTIVITY; QUANTUM MECHANICS

Citation Formats

Ferrari, A. M., Demichelis, R., Meyer, A., Maschio, L., Dovesi, R., and Pascale, F. Quantum-mechanical simulation of the IR reflectance spectrum of Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} spessartine. United States: N. p., 2015. Web. doi:10.1063/1.4906741.
Ferrari, A. M., Demichelis, R., Meyer, A., Maschio, L., Dovesi, R., & Pascale, F. Quantum-mechanical simulation of the IR reflectance spectrum of Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} spessartine. United States. doi:10.1063/1.4906741.
Ferrari, A. M., Demichelis, R., Meyer, A., Maschio, L., Dovesi, R., and Pascale, F. Thu . "Quantum-mechanical simulation of the IR reflectance spectrum of Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} spessartine". United States. doi:10.1063/1.4906741.
@article{osti_22390936,
title = {Quantum-mechanical simulation of the IR reflectance spectrum of Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} spessartine},
author = {Ferrari, A. M. and Demichelis, R. and Meyer, A. and Maschio, L. and Dovesi, R. and Pascale, F.},
abstractNote = {The reflectance spectrum of one member of the garnet family, Mn{sub 3}Al{sub 2}Si{sub 3}O{sub 12} 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 scheme as implemented in the CRYSTAL code; the Hessian matrix was evaluated numerically starting from the analytical gradients of the total energy with respect to the Cartesian coordinates of the atoms; the oscillator strengths were computed from well localized Wannier functions. An excellent agreement was obtained with the corresponding experimental spectrum, the exception being the very low frequency region.},
doi = {10.1063/1.4906741},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1642,
place = {United States},
year = {Thu Jan 22 00:00:00 EST 2015},
month = {Thu Jan 22 00:00:00 EST 2015}
}