Open AccessElectrical and structural properties of pure and self-defected Bi1/2Na1/2TiO3 system: A DFT study
Author(s) -
Vu Tien Lam
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ac41e1
Subject(s) - castep , density functional theory , materials science , ferroelectricity , perovskite (structure) , dielectric , dopant , bismuth , phase (matter) , condensed matter physics , band gap , doping , crystallography , optoelectronics , computational chemistry , chemistry , physics , organic chemistry , metallurgy
The structural and electronic properties of the rhombohedral phase of the A-site-substituted perovskite Sodium bismuth titanate Bi 1 /2Na 1/2 TiO 3 (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.