Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method

We apply a recently developed density-functional method based on localized densities to study electronic, structural, elastic, optical, and vibrational properties of (formula presented) Although our approach is generally less accurate than conventional band-structure methods, calculation of polarization, and related properties is greatly simplified and our results are in reasonably good agreement with experiment and other theoretical calculations. We also assign the symmetry of zone center and other high-symmetry phonon modes and calculate the variation of the zone-center mode frequencies as a function of wave vector direction. © 2002 The American Physical Society.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...