Magnetism and hybrid improper ferroelectricity in LaMO3/YMO3 superlattices

Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of perovskite LaMO3/YMO3 superlattices (M = Cr, Mn, Co and Ni). It is found that ferroelectricity can emerge in LaMO3/YMO3 superlattices (M = Cr, Mn, Co), allowing them to be promising multiferroic candidates, while no ferroelectricity is found in the LaNiO3/YNiO3 superlattice. The electronic structure calculations indicate that the LaCrO3/YCrO3, LaMnO3/YMnO3, and LaCoO3/YCoO3 superlattices are insulators, and their magnetic ground states exhibit G-type antiferromagnetic (AFM), A-type AFM, and G-type AFM order, respectively, while the LaNiO3/YNiO3 superlattice is however a half-metallic ferromagnet. The electronic structure and magnetic ground state are discussed, based on the projected density of states data and Heisenberg model, respectively, and the magnetic phase transition temperature is evaluated based on mean-field theory. In the meantime, the spontaneous ferroelectric polarization of the LaMO3/YMO3 superlattices (M = Cr, Mn, Co) is determined respectively using the Born effective charge model and Berry phase method, and their hybrid improper ferroelectric character is predicted, with the net polarization mainly from the different displacements of the LaO layers and YO layers along the b-axis. It is suggested that alternative multiferroic materials can be obtained by properly designing superlattices that consist of two non-polar magnetic materials but exhibit tunable magnetic ground states and transition temperature and hybrid improper ferroelectricity.