Point-Defect Formation Energy (DFT)

Goal

To calculate the formation energy of point defects (vacancies, substitutions, interstitials) including charged defect states and finite-size corrections using DFT (VASP) via atomate2 workflows. This produces formation energy diagrams showing defect charge transition levels as a function of Fermi energy.

$$E_f[D^q] = E[D^q] - E[\text{bulk}] + \sum_i \Delta n_i \mu_i + q(E_\text{VBM} + \Delta E_F) + E_\text{corr}$$

where $q$ is the charge state, $E_\text{VBM}$ is the valence band maximum, $\Delta E_F$ is the Fermi energy relative to VBM, and $E_\text{corr}$ is the finite-size correction (Freysoldt/FNV).

Instructions

1. Obtain Bulk Structure

Start with a relaxed primitive cell:

mcp_base_search_materials_project_by_formula(formula="MgO", save_to_file="MgO.cif")