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Calcite
Items for "Calcite"
Rare Earth element (REE) incorporation in natural calcite: Upper limits for actinide uptake in a secondary phase
Secondary minerals have the potential to sequester escaped actinides in the event of a radioactive waste repository failure, but currently, data to define their maximum uptake capacity are generally lacking...
Keywords: Calcite, Actinide, Solid Solution, Risk assessment, Rare earth element
09/2006 | Radiochimica Acta, Oldenbourg WissenschaftsverlagAb Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
The static and high frequency dielectric tensors, Born effective charges, vibrational spectrum at the Γ point, TO-LO splitting and IR intensities of calcite CaCO3 have been calculated with the periodic ab initio CRYSTAL program, with five different basis sets of increasing size and four different Hamiltonians (HF, LDA, PBE, B3LYP)...
Keywords: Vibrations, Calcite, IR Intensities, Ab Initio Simulation
07/2006 | Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag