First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System

作者：Ju, Lin; Xu, Tong-shuai; Zhang, Yong-jia; Sun, Li^*

来源：Chinese Journal of Chemical Physics, 2016, 29(4): 462-466.

DOI：10.1063/1674-0068/29/cjcp1602023

• Transition-metal atom
• Substitution
• Magnetic moment
• First-principles calculation

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 Na(0.5)Bi(0.5)Ti(0.67)V(0.33)iO(3) system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 mu B, 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.

• 出版日期2016-8
• 单位安阳师范学院; 太原理工大学