First-principles calculations were made of the formation energies of vacancies and small vacancy complexes. Particular attention was paid to justifying the relevant computation parameters and to the evaluation of the total and vacancy formation energy convergence. A vacancy formation energy of some 0.8eV was predicted. The formation of divacancies from individual vacancies was found to be energetically unfavorable, regardless of the divacancy orientation in the lattice.

Ab initio Study of Small Vacancy Complexes in Beryllium. M.G.Ganchenkova, V.A.Borodin: Physical Review B, 2007, 75[5], 054108