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过渡金属掺杂在Na0.5Bi0.5TiO3体系中诱导产生磁性的第一性原理研究
鞠林,徐同帅,张雍家,孙礼
作者单位E-mail
鞠林 安阳师范学院物理与电气工程学院, 安阳 455000  
徐同帅 安阳师范学院物理与电气工程学院, 安阳 455000  
张雍家 太原理工大学物理系, 太原 030024  
孙礼 太原理工大学物理系, 太原 030024 sunlitut@163.com 
摘要:
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DOI:10.1063/1674-0068/29/cjcp1602023
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基金项目:This work was supported by National Natural Science Foundation of China (No.11547176) and Henan College Key Research Project (No.15A140017).
First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System
Lin Ju,Tong-shuai Xu,Yong-jia Zhang,Li Sun
Abstract:
The origins of magnetism in transition-metal doped Na0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials.
Key words:  Transition-metal atom  Substitution  Magnetic moment  First-principles calculation