Background

This repository accompanies the publication Low-cost Descriptors of Electrostatic and Electronic Contributions to Anion Redox Activity in Batteries.

Inventory

Notebook 1: Classical Electrostatic Analysis

• Crystal structure analysis to calculate Madelung site potentials for Oxygen.
• Comparison of LiMO2 and Li2MO3 model systems.
• Comparison of local oxygen coordination environments in disordered 128 atom supercells of LiMO2 compounds.
• Calculation of "hole localization energy" on oxygen vs. transition metal.

Notebook 2: Quantum Electronic Structure

• Calculation of contributions of different states to the upper valence band of electronic density of states.

Data

• relaxed_structures.json - Relaxed LiMO2 and Li2MO3 crystal structures used as input for Notebook 1.
• ionisation_potentials_TM.csv - Ionization potentials used in the calcualtion of hole localization energy in Notebook 1.
• electronic_structure_data/
  • VASP output (vasprun.xml) and crystal structure (CONTCAR) for each compound used as input for Notebook 2.
  • DOS data and plots produced by sumo (*dos.dat,dos.pdf).
  • config files for sumo DOS plotting code (custom_colors.conf, custom.mplstyle).
• matplotlibrc - Matplotlib config file used to generate plots (set text.usetex: False if LaTeX not installed).

Requirements

To run the jupyter notebooks, you will need the Python packages Scipy, Numpy, Matplotlib and Pymatgen. Pymatgen depends on the rest so just pip install pymatgen.