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采用基于密度泛函理论(DFT)和局域密度近似(LDA)的第一性原理分析了氮掺杂(1120)ZnO薄膜的磁性质.首先,研究了一个N原子掺杂ZnO薄膜的磁性质,结果表明N2p,O2p和Zn3d发生自发自旋极化.其次,研究了二个N原子掺杂ZnO薄膜的磁性质,9个不同几何结构的计算结果表明N原子之间具有FM耦合稳定性,而且具体分析了N掺杂ZnO铁磁稳定性的产生原因.最后,讨论了氮掺杂ZnO磁交换系数和居里温度.计算结果表明N掺杂(1120)ZnO薄膜具有弱铁磁性. 相似文献
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Using the first principle method based on density functional theory,this paper studies the electronic structure and the ferromagnetic stability in N-doped ZnO.The calculated results based on local density approximation(LDA) and LDA+U method show that ferromagnetism coupling between N atoms is more energetically favourable for eight geometrically distinct configurations.The dominant ferromagnetic interaction is due to the hybridization between O 2p and N 2p.The origin of the ferromagnetic state in N doped ZnO is discussed by analysing coupling between N 2p levels.We also analyse N dopant concentration and lattice strain effect on ferromagnetism. 相似文献
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