Abstract
Perovskite oxides display rich physical properties, especially multiferroic properties. In this paper, the ground-state structural, electronic, and magnetic properties of multiferroic material Pr2NiMnO6/La2NiMnO6 superlattice are calculated using the firstprinciples 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 P21, 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 $\mu$ C/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.
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