Structural, electronic properties and enhancement of electrical polarization in Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} superlattice by first-principles calculations

• Published in: AIP advances 2016-03, Vol.6 (3)
• Main Authors: Lu, Haipeng, Deng, Longjiang, State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054, Sun, Xun, Hou, Zhihua, Yang, Wen, Wang, Siyuan, Xie, Jianliang
• Format: Article
• Language: English
• Subjects: COMPUTERIZED SIMULATION; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ERBIUM COMPOUNDS; HIGH SPIN STATES; LANTHANUM COMPOUNDS; LAYERS; MANGANATES; MONOCLINIC LATTICES; NICKEL COMPOUNDS; PEROVSKITE; POLARIZATION; SPIN; SUPERLATTICES
• ISSN: 2158-3226; 2158-3226
• DOI: 10.1063/1.4945394

Employing first-principles calculations, structural, electronic properties of new multiferroic material Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} 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 LaEr{sub 2}NiMnO{sub 7} 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.