First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

The structural, elastic, electronic, optical and thermal properties of the semiconductor perovskite CsPbCl3 were investigated using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA) and local density approximation (LDA). The computed lattice constant agrees reasonably with experimental and theoretical ones. The CsPbCl3 crystal behaves as ductile material. The valence bands are separated from the conduction bands by a direct band gap R–R. We distinguished hybridization between Pb-p states and Cl-p states in the valence bonding region. Under compression at P=30 GPa, this material will have a metallic character. The thermal effect on the lattice constant, bulk modulus, Debye temperature and heat capacity CV was predicted using the quasi-harmonic Debye model. To the author's knowledge, most of the studied properties are reported for the first time.