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Planar stacking effect on elastic stability of hexagonal boron nitride

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2 Author(s)
Qi, Yue ; Materials and Processes Lab, General Motors R&D Center, 30500 Mound Rd., Warren, Michigan 48090-9055 ; Hector, Louis G.

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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.

Published in:

Applied Physics Letters  (Volume:90 ,  Issue: 8 )