Lattice dynamics of CuAu-ordered CuInSe2 -: art. no. 144108

The lattice vibrational properties of CuInSe2 with CuAu-type ordering of the cation sublattice are investigated theoretically by a first-principles calculations of the structure and the lattice dynamical characteristics including zone-center optical mode frequencies, phonon dispersion and density of states, and elastic constants. The results obtained for CuAu-ordered CuInSe2 are compared with related experimental data and comparative theoretical calculations for the chalcopyrite phase of the compound. A critical analysis is given of the partly contradictory experimental lattice vibration data reported for chalcopyrite CuInSe2.