Interlayer binding of hexagonal boron nitride in the rigid-layer approximation

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Abstract
A phenomenological model on the basis of the Coulomb and Lennard-Jones potentials is applied to investigate the interlayer binding of layered hexagonal BN. The values of the relevant potential parameters are examined by fitting the lattice sums of the potential derivatives to the values derived from experimental values. It is shown that the model cannot explain the experimental values consistently when the full lattice sum of the repulsive inverse-12th-power interaction is included. However, when the repulsion terms, except those corresponding to the nearest-neighbor B-B, N-N, and B-N atoms, are neglected, the model providing the effective charges as much as ±1.6e is compatible with the experimental values. In this case discussions are given on the binding energy, the van der Waals attractive potential constants, the phonon dispersions, and the elastic constants of the crystal.