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RESEARCH PRODUCT
On the interpretation of the experimental Raman spectrum of β-eucryptite LiAlSiO4 from atomistic computer modeling
Kurt BinderW. PannhorstR. SprengardMartin P. BrändleUlrich FotheringhamJoachim Sauersubject
PhononChemistryAb initioCondensed Matter PhysicsMolecular physicsHot bandElectronic Optical and Magnetic Materialssymbols.namesakeNormal modeComputational chemistryAb initio quantum chemistry methodsPolarizabilityMolecular vibrationPhysics::Atomic and Molecular ClustersMaterials ChemistryCeramics and CompositessymbolsPhysics::Chemical PhysicsRaman spectroscopydescription
Abstract The vibrational spectrum of β-eucryptite LiAlSiO4 with stuffed high quartz structure – commercially relevant for zero-expansion glass ceramics – was calculated by lattice energy minimization and diagonalization of the dynamical matrix using an ab initio based ion-pair shell model potential. A full symmetry analysis of the vibrational modes was carried out. Raman activity of vibrations was calculated under parameterization of individual polarizability factors for each type of interatomic bonds in β-eucryptite LiAlSiO4. Calculated vibrational energies agree with the experimental energies within ±2.3%. Agreement of calculated spectroscopic Raman intensities with experimental intensities is within ±2% for the most intense vibrational modes, for other modes it is found to be still better than ±50%. An extensive description of the vibrational spectrum of β-eucryptite LiAlSiO4 is given. A correlation analysis between the optical phonons in β-eucryptite and the structurally related β-quartz is given. A detailed analysis of the normal modes was carried out.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-09-01 | Journal of Non-Crystalline Solids |