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 73.9μC/cm2 along the rhombohedral [111] direction.