Reply to 'Comment on 'First-principles theory of the evolution of vibrational properties with long-range order in GaInP2' ' - art. no. 087202

摘要

We show that, contrary to the assertion of Alsina er al. in the preceding Comment, the theoretically calculated phonon sequence in ordered GaInP2 does not violate the "alternation rule." Analysis of the first-principles calculated phonon dispersion shows that CuPt-ordered GaInP2 is a system where anisotropy of short-range forces is of the same magnitude as the electrostatic Coulomb interactions and the associated LO/TO splittings. We show how the phonon modes change with the degree of order, and demonstrate that our results. without revision, successfully account for the experimental infrared data. [References: 11]