First-principles calculations to investigate the structural and electronic properties of BFO through doping of holmium atom(s)

Abstract

Multiferroic bismuth ferrites and holmium doped bismuth ferrites are simulated using density functional theory and first principles studies are conducted as a preliminary attempt to observe the possible modifications with doping. The unit cell of pure and doped bismuth ferrites and corresponding Brillouin zones are simulated. Band structure and density of states are computed using CASTEP and DMol3 analysis. The smaller band gap and shifting in density states are noticed with the influence of holmium addition in Bi-site, along with the transition from direct to the indirect bandgap. The tunability of these properties with doping can suggest the application possibilities of BFO in different areas, especially in optical devices, photovoltaics, and photocatalysts.