First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride
The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN) are calculated by using a first-principles pseudopotential method. The calculation results are in good agreement with the experimental and theoretical values. It is found that the most stable structure of h-BN corresponds to the axial ratio c/a of about 2.652.
Yansheng Yin and Xin Wang
L. Xiao et al., "First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride", Advanced Materials Research, Vols. 79-82, pp. 1337-1340, 2009