First-Principles Study of Spontaneous Polarization in SbFeO3

The structural, electronic, magnetic, and ferroelectric properties of SbFeO3 are predicted using density-functional theory. It is found that the R3c phase is more stable than other phases. Total energy calculations reveal that the G-AFM phase has a lower energy than the A-AFM, C-AFM, and FM phases. Berry phase theory predicts that SbFeO3 has a large spontaneous polarization along the [111] direction.