Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models
which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation
energies of sodium and oxygen vacancies in the mineral albite (NaAlSi
3O
8), as well as the Schottky defect energy for the removal of a Na
2O unit. We have employed both the supercell and Mott–Littleton approaches, using Kohn–Sham density functional theory and classical
interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits
of the methods used.
Keywords Albite - Point defects - First-principles calculations - Empirical potentials calculations