Li-Isotope Fractionation in Olivine

Description

1. Optimized Crystal Structure. 2. Electronic Density of States (DOS). 3. Gamma point phonon frequencies for Li-doped olivine (both 6Li and 7Li). Lithium(Li) has been substituted in both interstitial and Mg-sites of olivine. These gamma point phonon frequencies have been used to calculate the reduced partition function ratio and fractionation factor.

Steps to reproduce

All calculations have been done using density functional theory (DFT) using the plane wave basis set and PAW-PBE. The gamma point phonon frequencies calculations was done using density functional perturbation theory (DFPT).

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