DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2



This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2.

The repository consists of

- A series of .yaml files, containing data extracted from VASP calculations.
- Jupyter notebooks containing code for data analysis and figure plotting:
- Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect.
- Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2.
Date made available20 Feb 2018

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