Density functional study of weak ferromagnetism in a thick BiCrO3 film

Abstract

Very thick films of BiCrO$_3$ have been grown on a SrTiO$_3$ substrate, maintaining a tetragonal lattice up to thicknesses of 14,000\AA. Assuming we can treat films of this thickness as bulk crystals, we first calculated the experimentally undetermined atomic positions within the unit cell with the measured lattice constant of the film, then relaxed the lattice constants along with the atomic positions. All the calculations result in an antiferroelectric crystal with the {\it Pnma} space group with noncollinear Bi displacements. We find G-type antiferromagnetism with a spin-orbit induced weak ferromagnetic component, however, the weak ferromagnetic component can cancel if the antiferromagnetic spins are oriented along a particular one of the three 2-fold rotation axes.