Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite

Bismuth ferrite (BFO, BiFeO3), exhibiting both ferromagnetic and ferroelectric properties at room temperature, is one of the most researched multiferroic materials with a growing number of technological applications. In the present study, using a combined theoretical-experimental approach, we have investigated the influence of Ho-doping on the structural, electronic and magnetic properties of BFO. Synthesis and structural XRD characterization of Bi1-xHoxFeO3 (x = 0.02, 0.05, and 0.10) nanopowders have been completed. After structure prediction of Ho-doped BiFeO3 using bond valence calculations (BVC), six most favorable candidates were found: α-, β-, γ-, R-, T1, and T2. Furthermore, all structure candidates have been examined for different magnetic ordering using DFT calculations. The magnetic behavior of the synthesized materials was investigated using a SQUID magnetometer equipped with an oven. The plethora of magnetic and electronic properties of the Ho-doped BFO that our theoretical research predicted can open up rich possibilities for further investigation and eventual applications.