  In this study, we investigate the electronic, optical, thermoelectric, and
thermodynamic properties of Ca(InP)2 through comprehensive theoretical
calculations Ca(InP)2 is a compound with promising applications in materials
science and electronics. Using the density functional theory (DFT) with
Generalized Gradient Approximation (GGA) and modified Becke_Johnson
approximation (mBJ), we determine the band structure, density of states, and
optical properties of Ca(InP)2. The obtained results reveal that the Ca(InP)2
compound exhibits a direct band gap of 0 eV and 0,645 eV for PBE-GGA and
GGA+mBJ, respectively. This direct band gap is found at the Gamma point of the
Brillouin zone, making it well-suited for optoelectronic applications.
Furthermore, we analyze the thermoelectric properties such as the Seebeck
coefficient, the lattice thermal conductivity, and optical properties like
dielectric function, absorption coefficient, conductivity, and extinction
coefficient. Thermodynamic properties, including heat capacity and Debye
temperature, are also calculated, providing a deeper understanding of the
compound's thermal behavior. The findings of this study highlight the
fundamental characteristics of Ca(InP)2 and offer valuable information for its
potential use in electronic and optoelectronic devices. A comprehensive
understanding of the electronic, optical, and thermodynamic properties of the
Ca(InP)2 compound can serve as a guide for future experimental research and aid
in the design of novel materials for a wide range of technological
applications.
