Effects of Bi and Mn codoping on the physical properties of barium titanate: investigation via DFT method

The current study employs density functional theory to explore the physical properties of Ba1-xBixTi1-xMnxO3 (x = 0, 0.3, and 0.4). A detailed analysis of structural, electronic, and mechanical properties is carried out in order to assess the impact of metal (Bi, Mn) doping at varying concentrations. The optimized lattice parameters vary with the incremental doping of metal, which is consistent with the experimental data. The band structure calculation shows that it is feasible to modify the band structure of BaTiO3 by partially substituting Bi and Mn at Ba- and Ti-sites, respectively. With the increase of doping level, the accumulation of electron carriers near the Fermi level increases, which reveal the metallic characteristics of the doped compounds. The density of states calculation completely justifies the alteration of the band structures. The investigation of mechanical properties ensures the mechanical stability of both undoped and doped systems as well as exhibits a brittle to ductile transition after doping. In addition, the anisotropy factors reveal a considerable variation of elastic anisotropy between pure and doped systems, demonstrating the impacts of metal doping.

Automated summary

The study utilizes density functional theory to analyze the physical properties of Ba1-xBixTi1-xMnxO3 (x = 0, 0.3, and 0.4), revealing significant changes in band structure and mechanical properties due to metal doping, transitioning from brittle to ductile behavior. The investigation highlights the impact of metal doping on the elastic anisotropy of the materials.