First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3
Yang Li-Juana),b), Wu Ling-Zhic), Dong Shuai†b)
       
Physical properties of BaTiO3 in our DFT calculation as a function of U eff. (a) The dipole moment. (b) The band gap. (c) The lattice constants.