Structural, ferroelectric, and optical properties of Bi3+ doped YFeO3: A first‐principles study

The orthoferrites with the general formula RFeO3 (R = Ho, Er, Lu, Sc, and Y) have recently attracted a great deal of attention because they are promising candidates for a second generation of multiferroic materials. In this computational work, the structural, ferroelectric and optical properties of the YFeO3 perovskite oxide (YFO) and a Bi‐doped YFeO3 were analyzed. Bi‐substitution in YFO leads to an increase of its lattice parameters by virtue of the larger ionic radius of Bi3+. Both compounds exhibit a G‐type antiferromagnetic ground state. The calculations disclose a significant spontaneous polarization along the [101] direction of YFO‐Bi, which originates in the asymmetric distribution of the charges around the Bi3+ ions, as a result of the Bi‐6s electrons. The electric polarizability of YFO is increased upon Bi3+‐doping and the more significant components of the real permittivity tensor of YFO‐Bi are those associated with the direction along which the maximum value of spontaneous polarization is observed. The spontaneous polarization of YFO‐Bi found in this work reveals that this compound holds the potential for the next generation of multi ferroic materials. Currently, the orthoferrites with the general formula RFeO3 (R = Ho, Er, Lu, Sc, and Y) are studied for their potential application as smart devices and as promising candidates for a second generation of multiferroic materials. In this work, the multiferroic and optical properties of the YFeO3 and Y0.75Bi0.25FeO3 were analyzed using first‐principles calculations based on DFT. The spontaneous polarization of Y0.75Bi0.25FeO3 found reveals that this compound holds potential for the next generation of multiferroic materials.