First-principles investigation of the physical properties of wide band gap hexagonal AlPO4 compound for possible applications

Abstract: In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4 compound in the hexagonal form. The values of our optimized structural parameters are very close to the previous results. Most of the results presented in this work are novel. The elastic constants indicate that AlPO4 is mechanically stable and brittle in nature. The compound is moderately hard and possesses low machinability index. AlPO4 contains significant elastic anisotropy. The charge density distribution , bond population analysis, Vickers hardness, thermo-mechanical properties, and optical properties have been investigated for the first time. The electronic band structure calculations reveal clear insulating behavior with a band gap of 6.0 eV. Band structure calculations were carried out without and with spin-orbit coupling (SOC) to explore possible topological signature. The energy dependent optical properties conform to the electronic band structure calculations. Major optical properties like dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study. The compound is optically anisotropic. It is an efficient absorber and reflector of the ultraviolet light.