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...
| Main Authors: | , , , , , |
|---|---|
| Other Authors: | |
| Format: | Conference Paper |
| Published: |
AIP Publishers
2015
|
| Online Access: | http://hdl.handle.net/20.500.11937/27978 |
| _version_ | 1848752412767027200 |
|---|---|
| author | Ferrari, A. Demichelis, Raffaella Pascale, F. Meyer, A. Maschio, L. Dovesi, R. |
| author2 | AIP Editorial Board |
| author_facet | AIP Editorial Board Ferrari, A. Demichelis, Raffaella Pascale, F. Meyer, A. Maschio, L. Dovesi, R. |
| author_sort | Ferrari, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 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. |
| first_indexed | 2025-11-14T08:08:13Z |
| format | Conference Paper |
| id | curtin-20.500.11937-27978 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:08:13Z |
| publishDate | 2015 |
| publisher | AIP Publishers |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-279782017-09-13T15:12:59Z Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine Ferrari, A. Demichelis, Raffaella Pascale, F. Meyer, A. Maschio, L. Dovesi, R. AIP Editorial Board 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 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. 2015 Conference Paper http://hdl.handle.net/20.500.11937/27978 10.1063/1.4906741 AIP Publishers restricted |
| spellingShingle | Ferrari, A. Demichelis, Raffaella Pascale, F. Meyer, A. Maschio, L. Dovesi, R. Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title | Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title_full | Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title_fullStr | Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title_full_unstemmed | Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title_short | Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine |
| title_sort | quantum-mechanical simulation of the ir reflectance spectrum of mn 3 al 2 si 3 o 12 spessartine |
| url | http://hdl.handle.net/20.500.11937/27978 |