Li-Isotope Fractionation in Olivine
Published: 9 December 2024| Version 1 | DOI: 10.17632/vvymnxycrw.1
Contributor:
Rabindranath MondalDescription
1. Optimized Crystal structure. 2. Electronic Density of state (DOS). 3. Gamma point phonon frequencies for Li-doped olivine (for 6Li and 7Li). Gamma point frequencies has been used to calculated the reduced partition function ratio and fractionation factor.
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Steps to reproduce
All calculation have been done using first-principles density functional theory (DFT) within in the framework of Generalized Gradient Approximation (PAW-PBE). The gamma point phonon frequencies calculation was performed using density functional perturbation theory (DFPT).
Institutions
Indian Institute of Science Education and Research Kolkata
Categories
Geochemistry