The investigation of doped mechanisms of LaScO₃ perovskites using tolerance and octahedral factors in a quantum mechanical model

Perovskite-type composite oxides are ideal structures for investigating the properties of catalysts and have great application potential in environmental protection and the catalyst industry. In this study, to investigate the doped cations of LaScO3 perovskites, the quantum mechanical square potential barrier model was employed in conjunction with the octahedral factor u and tolerance factor t to screen trivalent cations with nuclear charge number 1–88. Calculations showed that 17 kinds of trivalent cations can be doped into the A-site, and 18 kinds of them can be doped into the B-site. Furthermore, the mole quantities of the two doped raw materials m and n can be used together to regulate the stability of the crystal through doping concentration. By calculating the ratios of the transmission coefficients R, the factors u and t of the doped crystals, an analysis into the stability of the doped crystals, including La1-xAxSc1-yByO3 and LaSc1-x’-y’B'1x’B'2y’O3, and the difficulty of doping was conducted for each cation. The results will provide theoretical references for experimental research. •Screening methods with doped LaScO3was proposed.•Screening methods include R, u and t parameters.•17 kinds of cations can be doped into the A-site of LaScO3.•18 kinds of cations can be doped into the B-site of LaScO3.•The collaborative interplay of parameters regulate the stability.