Structural and dynamical properties of zinc-blende GaN, AlN, BN, and their (110) surfaces

摘要

Structural and dynamical properties of the zinc-blende bulk phase and the (110) surface of the nitride materials GaN, AlN and BN have been studied by employing an ab initio pseudopbtential method and a linear response scheme, within the generalized gradient approximation. Trends in surface atomic geometry and energetic locations of surface phonon modes across the nitrides have been discussed. The present ab initio results for surface phonons have been compared and contrasted with recently published results obtained from the application of an adiabatic bond charge model, providing thereby a further assessment of the latter scheme for surface lattice dynamics.