Li-Isotope Fractionation in Olivine

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.