Study of Structural and Electronic Properties of CsMgCl3 Compound

In this report, we have investigated the CsMgCl3 compound with the help of the WIEN2K software package. The structural and electronic properties are performed using the full potential augmented plane wave (FP-LAPW) method with the generalised gradient approximation (GGA) approximation as exchange correlation potentials. We used the Birch-Murnaghan equation (BME) to find the structural properties of the material. These include the lattice parameter, the bulk modulus, the first derivative of the bulk modulus, the minimum energy, and the volume. The structural properties match up with the experimental data. Electronic properties in terms of the band structure (BS) and total and partial density of state (T-DOS and P-DOS) profiles of CsMgCl3 using GGA potentials exhibit an indirect wide energy band gap of 5.35 eV. All these properties show that the CsMgCl3 compound is used as a perovskite in solar cells.