Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations

The first principles plane-wave pseudopotential calculations based on density functional theory were used to determine structural and electronic properties of CuInS2 semiconducting chalcopyrite. The Born effective charges were obtained using Berry phase method. Phonon dispersion relations were evaluated from Hellmann-Feynman forces with the direct method. The elastic constants were derived from the stress-strain relationships. The calculated quantities agree well with available experimental data. (C) 2002 American Institute of Physics.