Ab-initio study of perovskite materials using CASTEP
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Date
2025-06-30
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University of M'sila
Abstract
In this study, we investigated the effects of Strontium (Sr) doping on the BaTiO₃ compound at various concentrations (0%, 25%, 50%, 75%, and 100%) using ab initio methods within the framework of density functional theory (DFT), employing the CASTEP code with GGA approximations. The results showed good convergence of the total energy with an adequate cutoff energy and optimized k-point mesh. The crystalline structure of BaTiO₃ undergoes a gradual contraction as the Sr content increases, reflected in the reduction of lattice parameters and unit cell volume. Moreover, a consistent increase in the band gap (Eg) was observed, indicating enhanced electronic properties and potential for optical modulation. These findings confirm that Sr doping effectively tunes the structural and electronic properties of BaTiO₃, making it a promising candidate for applications in optoelectronic devices, photovoltaic cells, and advanced ferroelectric components.
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Keywords
Sr-doped BaTiO3, CASTEP software, structural, electronic and optical properties.