Use DFTK.jl to generate Hf+O2 and HfB2+O2 data.

[emmanuellujan]

Generate CESMIX data using DFTK.jl and integrate with AL workflows. Leverage the expertise of other team members to generate data for:

• Hf + O2, surface oxidation + bulk diffusion,
• HfB2+ O2, chemisorption + physisorption

Integrate this on new AL workflows. See here.