Mineral-solution equilibrium isotope fractionations of trace elements in carbonate - a DFT study by Chirantan Pramanik and Itay Halevy
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资源简介：
DFT and DFPT calculations input and output files and phonon CSV files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO) for the manuscript 'First-principle study of mineral-solution equilibrium isotope fractionations of magnesium and sulfate impurities in CaCO3' by Chirantan Pramanik and Itay Halevy. Python scripts for all the plots presented in the manuscript, including partition functions and stable isotope fractionation calculations, are included.
提供机构：
Weizmann Institute of Science
