The effect of B-site cations on the properties of KTa_xNb _1-xO₃ [1 0 0] surface: A study of density functional theory

Ferroelectric material and piezoelectric properties are different in potassium tantalite niobate (KTa_xNb_1-xO ₃) crystal according to differences in x. Here, we show the results of KTa_xNb_1-xO₃ (x = 0.25, 0.5, 0.75) crystal [1 0 0] surface properties calculated by density functional theory (DFT). Using local density approximation (LDA) and generalized gradient approximation (GGA), DFT has been employed to determine the structural, electronic, and optical properties of chemically ordered ferroelectric KTa _xNb_1-xO₃ crystal [1 0 0] surfaces. Based on the research, comparison and analysis of the results show that all kinds of properties of KTa_xNb_1-xO₃ [1 0 0] surfaces are vary with respect to x. It is found, for instance, that the ordering of B-site cations obviously influences the properties of the KTa _xNb_1-xO₃ surface. At the same time, this allows the experimental studies to be supervised effectively.