Abstract
Employing first-principles calculations, structural, electronic properties of new multiferroic material Er2NiMnO6/La2NiMnO6 perovskite superlattice are investigated. This structure is computed as monoclinic phase with obvious distortion. The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper. Ni and Mn are found in this superlattice that stay high spin states. These microscopic properties play important roles in multiferroic properties. Based on these microscopic features, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring A-O layers is explained. Finally, we try to enhance the electrical polarization magnitude by 32% by altering the previous superlattice as LaEr2NiMnO7 structure. Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization.
Highlights
Multiferroic materials with their coexisting of ferroelectric and ferromagnetic properties may be used in many technological applications such as memory devices and sensors.[1,2,3,4] But these two properties are rare to coexist.[5,6] searching materials that are ferromagnetic with electrical polarization at room temperature becomes current research focus
The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper
Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization
Summary
Multiferroic materials with their coexisting of ferroelectric and ferromagnetic properties may be used in many technological applications such as memory devices and sensors.[1,2,3,4] But these two properties are rare to coexist.[5,6] searching materials that are ferromagnetic with electrical polarization at room temperature becomes current research focus. Perovskite oxides attract considerable research interest due to rich structural features and potential multiferroic properties. Perovskite material BiFeO3 is a famous multiferroic system with electrical polarization near to 100μC/cm[2] with magnetic feature as antiferromagnetism.[7,8] Perovskite Ba0.8Sr0.2TiO3 synthesized by hydroxide co-precipitation method shows obvious ferroelectric behavior.[9,10] Double perovskites
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