Lattice dynamics properties of chalcopyrite ZnSnP 2 : Density-functional calculations by using a linear response theory.

We present a first-principles study of the structural, dielectric, and lattice dynamical properties for chalcopyrite semiconductor ZnSnP2. The structural properties are calculated using a plane-wave pseudopotential method of density-functional theory. A linear response theory is used to derive Born effective charge tensors for each atom, dielectric constants in low and high frequency limits, and phonon frequencies. We calculate all zone-center phonon modes, identify Raman and infrared active modes, and report LO–TO splitting of the infrared modes. The results show an excellent agreement with experiment and propose several predictive behaviors. [ABSTRACT FROM AUTHOR]