Abstract

Abstract The structural and electronic properties of the rhombohedral phase of the A-site-substituted perovskite Sodium bismuth titanate Bi1/2Na1/2TiO3 (BNT) were investigated via the density functional theory (DFT) that implemented in the CASTEP module in the Materials Studio software. I also investigated the impacts of atoms vacancy and oxygen-dopants on dielectric, electrical conductivity, and ferroelectric properties. The author expected that the defected on lead-free ferroelectric materials could extend the functional materials for innovative electronic applications.

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