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Y4 s 2 4p 6 4d 1 5s 2 ,L a 5s 2 5p 6 5d 1 6s 2 , and Sb 5s 2 5p 3 were considered as valence electrons. All calculations were performed with an energy cutoff of 500 eV for the plane wave expansion of the PAW, a 222 Monkhorst Pack grid of k points, and the Fermi-smearing for the Brillouin zone integrations. We used the semiempirical LSDA+U method, where the strong Coulomb repulsion between localized d states is treated by adding a Hubbard-type term U to the effective potential, leading to a better description of the correlation effect in transition-metal oxides. 16 In this study, we used a value of Ueff=6 eVU=6 eV and J=0 eV in the framework of Dudarev’s approach. 17,18

Systematic variations in structural and electronic properties of BiFeO3 by A-site substitution