Abstract
A morphotropic phase boundary (MPB) in a solid solution of (1−x)Na1/2Bi1/2TiO3-xBaTiO3 (0≤x≤1.0) (NBT-BT) is directly demonstrated by first-principle calculations. The results show that in the NBT-BT system, a structural transition from rhombohedral to tetragonal occurs when x is changed from 0.06 to 0.12, and the MPB appears at compositions of around 0.05≤x≤0.07. It can be verified by the stronger hybridization orbital of p-d based on the analysis of the partial density of states (PDOS) in the Ti–O atoms. The theoretical predictions agree well with experimental observations which indicate that the best ferroelectric properties can be attained in the vicinity of around 0.05≤x≤0.07 in the MPB of the NBT-BT system. Another tetragonal-cubic phase transition which needs further experimental verification is also found from the system with compositions of 0.475<x<0.65.
Published Version
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