Ferroelectric and Ferromagnetic Properties of Ordered Double Perovskite Superlattice: Pr2NiMnO6/La2NiMnO6

Perovskite oxides display rich physical properties, especially multiferroic properties. In this paper, the ground-state structural, electronic, and magnetic properties of multiferroic material Pr
₂
NiMnO6/La
₂
NiMnO
₆
superlattice are calculated using the first-principles method. Our results show that the ground state of this system is semiconductor. Ni and Mn of B site arrange alternatively along [111] direction. The ground-state structure is computed as a monoclinic phase with space group P2
₁
, and the superlattice has obvious distortion. Electronic and magnetic structures indicate that our system has ferromagnetic ordering. A ferroelectric polarization is predicted as 2.91 μC/cm
²
, consistent with the large antipolar displacements of A site ions. Besides, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring AO layers is explained.