title: Stability of the bulk phase of layered ZnO.
abstract: Recently a novel phase of ZnO has been synthesized which is analogous to α-boron nitride, although more three dimensional, and consists of planar hexagonal sheets of ZnO. Examining the dynamic stability of the structure, we find unstable phonon modes over a considerable part of the Brillouin zone. Local-density approximation (LDA) and generalized gradient approximation level calculations have usually been able to predict the structural stability of s-p bonded systems. The failure in the present case is a surprise and is traced to the self-interaction error which incorrectly locates the localized Zn d states in the valence band of ZnO. Correcting for this with a Hubbard-like U on the Zn d states, the optimized structure is predicted to be stable. This highlights the fact that the large bond length contraction that one finds in going from sp(3)- to sp(2)-type bonding results in an increased necessity to correct for self-interaction errors.
authors.affiliation: Department of Material Science, SN Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700 098, India.
authors.forename: Bipul
authors.initials: B
authors.lastname: Rakshit
authors.forename: Priya
authors.initials: P
authors.lastname: Mahadevan