Structural, electronic, elastic and lattice dynamical properties of CdIn2Te4 under pressure from first principle

The first-principle calculations have been performed to study the pressure-induced effects on the structural, electronic, elastic and lattice dynamical properties of defect chalcopyrite CdIn2Te4. The optimized structural parameters are well consistent with the available experimental and theoretical data. The evolutions of energy gaps, elastic constants, elastic moduli, phonon dispersion spectra, and Raman scattering spectra, as well as zone-center phonon frequencies with pressure have been investigated in detail. Our results show that CdIn2Te4 has a direct bandgap and energy gaps decrease nonlinearly with pressure. A pressure-induced transition from brittle fracture to plastic flow exists, and DC-CdIn2Te4 is elastic anisotropy. Most Raman-active phonon frequencies have positive pressure dependence, the exception is for the E-2 and B-3 modes.