Magnetic and Ferroelectric Properties of BiCrO₃ from First-Principles Calculations

The electronic, magnetic, and ferroelectric properties of BiCrO₃ in C2/c and R3c structure are investigated by first principles calculations. It is found that the easy magnetization axis in C2/c structure is along the b axis, the magnetic order in R3c structure is G-type antiferromagnetic and the easy magnetization axis is along the rhombohedral 111 direction. Berry phase theory predicts that the R3c structure of BiCrO₃ has a large spontaneous polarization of 73.9 μC/cm² along the rhombohedral 111 direction.