c-BN
PHONON
K.Parlinski,
Lattice dynamics of cubic BN
J.Alloys & Compounds, 328, 97 (2001).
Crystal: Boron nitrate BN
Software: Ab initio VASP ver. 4.3.3.
Space group: cubic, F-43m (Z=1)
Lattice constants: a=3.620 angst.
Supercell: 2x2x2.
Pseudopotentials: ultrasoft of Vanderbilt.
k-points: 2x2x2.
phase transition.
Phonon dispersion relations of cubic boron nitrate BN:
Squares comes from elongated (1x1x10) supercell calculations,
and demonstrate the LO/TO splitting.
See:
