Chalcopyrite, CuFeS₂, has very interesting history and has been known and used for very long time. About 2500 years ago it was used as a material for ancient statuettes. Its structure was the first determined structure in USA (in 1917). The first steps in semiconductor electronics were also connected with the CuFeS₂. It was used as a material for detecting radio waves. In spite of so reach history even basic properties of this material are not well known. Some of published data should be considered with care. Specially experimental acoustic phonon dispersion relations measured with inelastic neutron scattering and elastic constants seem to be inaccurate. A comparison of them with heat capacity as well as compressibility factors show that they should be revised. We present ab initio structural parameters as well as dynamical and thermodynamical properties of chalcopyrite. The first principles plane-wave pseudopotential calculations based on density functional theory (DFT) were used to determine structural parameters. The Born effective charges were obtained using Berry phase method. Phonon dispersion relations were evaluated from Hellmann-Feynman forces with the direct method. The thermodynamical properties were derived from phonon density of states with quasi-harmonic approximation.
This work was partially supported by the Polish State Committee of Scientific Research (KBN), grant no 1 P03B 104 26.

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1. Ab initiocalculations of phonons and other properties of materials
2. Vibrational and thermodynamical properties of solids