A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K0.5Na0.5NbO3

作者：Li, Jun^*; Wu, Wenjing^*; Shen, Yanqing^*; Zhang, Pan^*; Wu, You^*; Meng, Qingxin^*; Zhou, Zhongxiang^*; Jia, Dechang^*

来源：Journal of Electronic Materials, 2018, 47(10): 5773-5779.

DOI：10.1007/s11664-018-6461-9

• Electronic structure
• magnetism
• ferroelectricity
• multiferroics
• first-principles calculations

First-principles calculations were performed to investigate the coexistence of ferroelectricity and magnetism in Fe-doped tetragonal K0.5Na0.5NbO3 (KNN) with different Fe concentrations. It was found that all three systems can possess both magnetism and ferroelectricity, and the magnetism becomes stronger with an increase in the concentration of Fe. The magnetic properties are due to ferromagnetism of Fe, and the Fe-Nb and Fe-O bonds induce magnetic moments on Nb and O atoms. Ferroelectricity comes from the hybridization of Nb and O, as in the case of pure KNN. The predicted results provide insight into the origin of the induced magnetic moments and an approach for obtaining multiferroic materials.

• 出版日期2018-10
• 单位哈尔滨工业大学