Planar stacking effect on elastic stability of hexagonal boron nitride

The elastic stability of five hexagonal boron nitride (h-BN) stacking sequences is investigated with density functional theory. All components of the elasticity tensor are computed and used to evaluate the Born stability criteria. Phonon spectra are computed for one elastically stable and one elastically unstable h -BN structure and the normal modes associated with instability are identified. Charge density difference contour plots provide a qualitative connection between elastic stability and charge transfer. © 2007 American Institute of Physics.