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

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 Bisite, 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. Copyright (C) 2022 Elsevier Ltd. All rights reserved.

Automated summary

In this study, density functional theory is used to simulate multiferroic bismuth ferrites and holmium doped bismuth ferrites. The research investigates the possible modifications with doping and observes smaller band gaps, shifting in density states, and the transition from direct to indirect bandgap. The tunability of these properties suggests potential applications in optical devices, photovoltaics, and photocatalysts.