Electro-optic response of metal halide CsPbI₃: A first-principles study

A theoretical study of electronic and optical properties of metal-halide cubic perovskite, CsPbI₃, is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bonding is observed between Cs and I orbitals and a weak covalent bonding is found between Pb-I and Cs-Pb orbitals. The optical properties of this compound are interesting and it has many applications in optoelectronic devices. (author)