Band structure, Born effective charges, and lattice dynamics of CuInS[sub 2] from ab initio calculations

Łaz.ewski, J.; Jochym, P. T.; Parlinski, K.
August 2002
Journal of Chemical Physics;8/8/2002, Vol. 117 Issue 6, p2726
Academic Journal
The first principles plane-wave pseudopotential calculations based on density functional theory were used to determine structural and electronic properties of CuInS[sub 2] 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.


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