The effect of B-site cations on the properties of KTaxNb1−xO3 [1 0 0] surface: A study of density functional theory

Ferroelectric material and piezoelectric properties are different in potassium tantalite niobate (KTaxNb1−xO3) crystal according to differences in x. Here, we show the results of KTaxNb1−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 KTaxNb1−xO3 crystal [1 0 0] surfaces. Based on the research, comparison and analysis of the results show that all kinds of properties of KTaxNb1−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 KTaxNb1−xO3 surface. At the same time, this allows the experimental studies to be supervised effectively.