Effect of Mg and sulfate lattice impurities on carbonate - solution C and O isotope fractionation: A DFT study by Chirantan Pramanik and Itay Halevy
Description
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 'The effects of magnesium and sulfate impurities on the fractionation of carbon and oxygen isotopes between CaCO3 minerals and aqueous solution: A DFT study' 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.
Files
Steps to reproduce
Using the DFT and DFPT calculations input files (*.in), the output files (*.out) can be reproduced by running the calculations in Quantum ESPRESSO using plane wave PBE xc-functionals and the PAW pseudopotentials. The reduced partition function ratios and isotope fractionations at various temperatures can be calculated using the Python scripts, which call the phonon frequencies saved in *.csv files. All the plots can be reproduced using the Python scripts. The figures related to lattice structures and ions in water molecules can be viewed from the respective *.out files using XCrySDen and VESTA software.
Institutions
- Weizmann Institute of ScienceCentral District, Rehovot