First principles investigation of electronic and magnetic structures of centrosymmetric BiMnO3 using an improved approach

•By using the modified Becke-Johnson (mBJ) exchange functional within the density functional theory (DFT), we have calculated the total energies of the ferromagnetic (FM) and three antiferromagnetic (AFM) orderings of monoclinic BiMnO3, finding that the crystal structures stabilizes in magnetic ground state (FM).•Compared with previous DFT results, our mBJ calculated semiconductor gap, magnetic moment, and other aspects of the electronic structure, are in good agreement with recent experimental values.•The mBJ approach are useful to study similar Bi-based perovskite oxide materials for applications.

Recent temperature-dependent x-ray diffraction and Raman spectroscopy experiment proved that single-crystalline BiMnO3 assumes a centrosymmetric monoclinic structure (C2/c space group). Here we investigate magnetic structure and electronic structure of this centrosymmetric BiMnO3 phase by using the modified Becke-Johnson (mBJ) exchange functional within the density functional theory (DFT). Our mBJ calculated semiconductor gap, magnetic moment, and other aspects of the electronic structure, in contrast with previous DFT results, are in good agreement with recent experimental values. This satisfactory description of the electronic structure and magnetism of the BiMnO3 is because mBJ reasonably captures the kinetic property and correlation of electrons. Our calculated results with mBJ approach are both useful to study such Bi-based perovskite oxide materials for spintronics applications.