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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.  相似文献
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用从头计算方法研究了在Bi2Te3体系采用过渡金属掺杂从而诱导出磁性的可能性.用一个过渡金属原子置换一个Bi原子之后,可以在该体系中产生磁矩,这主要是由于过渡金属原子的3d轨道电子的自旋极化导致的.当一个Ti、V、Cr、Mn和Fe原子分别替代一个Bi原子时,体系显示的磁矩分别为0.92、1.97、2.97、4.04和4.98 μB.当引入两个过渡金属原子代替两个Bi原子的时候,交换耦合的特性取决于取代Bi原子的分布;代替的Bi原子的位置在Bi1和Bi5的位置时,这两个过渡金属原子之间的距离为11.52 ?, Bi1.84TM0.16Te3体系能量最稳定并且表现出铁磁性耦合.  相似文献
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