氮掺杂三氧化二镧La2O3的磁性和电子性质的第一性原理预测
Magnetic and electronic properties of nitrogen-doped lanthanum sesquioxide La2O3 as predicted from first principles
摘要：
使用从头算FLAPW-GGA方法，我们研究的电子和磁性的氮掺杂的非磁性倍半氧化物La 2 O3强调d 0-磁性的发生中的掺杂位点的作用。我们预测了氮杂质在氧亚晶格的八面体和四面体位置引起的La 2 O3的磁化强度。最有趣的结果是：（i）总磁矩（每个超晶胞约1 μB）与掺杂位置无关，而（ii）这些系统的电子光谱差异很大：六重配位氮的La 2 O3：N表现为窄带隙磁性半导体，而四重配位氮的La 2 O3：N被预测为磁性半金属。考虑到N-2 pz与N-2 px，y轨道分裂的各种掺杂位点的差异来解释这种效果。因此，掺杂位置的类型是设计具有有前途的新的d 0-磁性材料的基本因素之一。
英文摘要：
Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of La2O3 induced by nitrogen impurity in both octahedral and tetrahedral sites of the oxygen sublattice. The most interesting results are that (i) the total magnetic moments (about 1 μB per supercells) are independent of the doping site, whereas (ii) the electronic spectra of these systems differ drastically: La2O3:N with six-fold coordinated nitrogen behaves as a narrow-band-gap magnetic semiconductor, whereas with four-fold coordinated nitrogen is predicted to be a magnetic half-metal. This effect is explained taking into account the differences in N-2pz versus N-2px,y orbital splitting for various doping sites. Thus, the type of the doping site is one of the essential factors for designing of new d0-magnetic materials with promising properties.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
