Structural, ferroelectric, and optical properties of Bi 3+ doped YFeO 3 : A first‐principles study

The orthoferrites with the general formula RFeO 3 (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 YFeO 3 perovskite oxide (YFO) and a Bi‐doped YFeO 3 were analyzed. Bi‐substitution in YFO leads to an increase of its lattice parameters by virtue of the larger ionic radius of Bi 3+ . 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 Bi 3+ ions, as a result of the Bi‐6 s electrons. The electric polarizability of YFO is increased upon Bi 3+ ‐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.