Electronic correlation effects, usually associated with open d or f shells, have so far

been considered in p orbitals only sporadically for the localized 2p states of firstrow

elements. It was demonstrated that the partial band occupation and the metallic

band-structure character as predicted by local density calculations for II-VI

materials containing cation vacancies was removed when the correct energy

splitting between occupied and unoccupied p orbitals was recovered. This

transition into a Mott-insulating phase dramatically changed the structural,

electronic and magnetic properties along the entire series (ZnO, ZnS, ZnSe, and

ZnTe), and impedes ferromagnetism. Thus, important correlation effects due to

open p shells exist not only for first-row (2p) elements, but also for much heavier

anions like Te (5p).

Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism Due to

Cation Vacancies in Zn Chalcogenides. J.A.Chan, S.Lany, A.Zunger: Physical

Review Letters , 2009, 103[1], 016404