Stability of the Bulk Phase of Layered ZnO

Condensed Matter journal club

Stability of the Bulk Phase of Layered ZnO

  • Event time: 11:30am
  • Event date: 25th November 2011
  • Speaker: Linggang Zhu (Formerly School of Physics & Astronomy, University of Edinburgh)
  • Location: Room 2511,

Event details

Abstract

Recently a novel phase of ZnO has been synthesized which is analogous to a-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 sp3- to sp2-type bonding results in an increased necessity to correct for self-interaction errors.
pdf version of paper here

Authors

Bipul Rakshit and Priya Mahadevan