First-principles density-functional theory was used to calculate some of the interesting roles played by vacancies in determining material properties such as magnetic properties and complex formation. recent results on vacancies in group III-V semiconductors such as GaN and II-VI semiconductors like CdTe were used as examples.

A Tale of Two Vacancies. W.Cheng, L.Liu, P.Y.Yu, Z.X.Ma, S.S.Mao: Annalen der Physik, 2011, 523[1-2], 129-36