Abstract
This study utilizes the density functional theory to investigate the physical properties of BaTi1-xCrxO3 (x = 0, 0.005, 0.025, and 0.05) in order to analyze the doping effects of Cr. Since, doping has a substantial impact on a material's characteristics; this work aims to explore the physical properties of BaTiO3 by incorporating Cr of various concentrations to fully comprehend this system. The lattice parameters of BaTiO3 are increased with increased Cr incorporation. Besides, the formation enthalpy calculations and elastic constants confirm the thermodynamic and mechanical stability of all the doped phases. The brittle nature of undoped BaTiO3 is noticed, which gets increasingly brittle as Cr is added incrementally. Most importantly, the machinability of the pure phase is found to be slightly better than that of doped phases. The incremental doping level exhibits slightly increasing tendency of elastic anisotropy in BaTi1-xCrxO3. The semiconducting behavior of BaTiO3 is expressed as it has band gap in its electronic band structure, which supports the previous experimental and theoretical reports. Finally, the band structure and density of states reflect the decreasing affinity of band gap with increased doping.