Dynamics and polarization of group-III nitride lattices: A first-principles study

Publisher Website
Google Scholar
Abstract
We present a comprehensive picture of dynamical and electrostatic properties of boron, aluminum, gallium, and indium nitride. Our investigations are based on first-principles calculations within the density-functional theory and the local-density approximation. Starting from a careful investigation of the structure of the wurtzite and zinc-blende polytypes, important properties of the nitride lattices are studied. Among them are the dynamical charges and the spontaneous polarization field. The phonon dispersion relations are presented for the four group-III nitrides. Chemical trends are derived and related to the different strengths of covalent and ionic bonding.