Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
A detailed ab initio quantum-mechanical characterization is presented of the vibrational properties of pyrope and majorite garnets, using the hybrid B3LYP functional and large all electron Gaussian type basis sets. Discussed quantities include infrared (both TO and LO) and Raman frequencies, normal...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
Mineralogical Society of America
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/33346 |