First-principles study of BiFeO3 and BaTiO3 in tetragonal structure

Abstract

Structural, electronic, magnetic and mechanical properties of the perovskites BiFeO3 (BFO) and BaTiO3 (BTO) are investigated using density functional theory (DFT). Structural and mechanical parameters are calculated using generalized gradient approximation (GGA) and the results consistent with the available literature. The stable magnetic phases are achieved by optimizing total energies versus volumes of the cells in different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM). BTO is found to be NM while BFO favors G-type AFM (G-AFM) phase. The electronic properties are investigated using GGA, GGA with Hubbard potential (GGA[Formula: see text]+[Formula: see text]U) and modified Becke–Johnson (GGA-mBJ) exchange–correlation functionals. BFO is found to be a direct bandgap semiconductor having gap energy value 3.0 eV whereas BTO is an indirect semiconductor with bandgap energy 2.9 eV. Spin–orbit coupling effect is dominant in BFO due to the larger size of A-site cation. The electrical polarization shows that both the compounds are ferroelectric materials with significant spontaneous polarization of 144.1 [Formula: see text]C/cm2 and 27.9 [Formula: see text]C/cm2 for BFO and BTO respectively.