GaN基一维稀磁半导体纳米线铁磁性起源及机理的第一性原理研究

The GaN-based one dimensional diluted magnetic semiconductor nanowires have shown great potential applications and research values due to theirs excellent physical and chemical properties. Study the structural stability, electronic structure and magnetic properties of the 3d transition metal (V, Cr, Mn, Fe, Co, Ni) doped GaN nanowires by using the first principles method based on density functional theory. For different doped concentrations and different doped ions, analyze ferromagnetism of the doped systems from the point of theirs microstructures, establish the law between the doped structure and ferromagnetism, and summarize the doping method of the GaN-based one dimensional diluted magnetic semiconductor nanowires with high ferromagnetism. Based on the calculated results, theoretically explain the ferromagnetic origin of the GaN-based one dimensional diluted magnetic semiconductor nanowires and reveal the mechanism of the origin of ferromagnetism to provide theoretical basis for the preparation of high-quality dilute magnetic semiconductor materials with high Curie temperature ferromagnetism.

GaN基一维稀磁半导体纳米线优异的物化性能，使其在稀磁半导体领域展现出极大的应用潜力和研究价值。本项目拟采用基于密度泛函理论的第一性原理方法，研究3d过渡金属（V, Cr, Mn, Fe, Co, Ni）掺杂一维GaN纳米线的结构稳定性、电子结构和磁学性质。针对不同的掺杂离子和掺杂浓度，从微观结构出发分析掺杂系统的铁磁性，建立掺杂结构与铁磁性间的关系，总结出具有高质量的铁磁性GaN基一维稀磁半导体纳米线的掺杂方式。结合计算结果，对GaN基一维稀磁半导体纳米线的铁磁性起源作出理论解释，并揭示其铁磁性起源机理，为高质量、高居里温度铁磁性稀磁半导体材料的制备提供理论依据。

GaN基一维稀磁半导体纳米线优异的物化性能，使其在稀磁半导体领域展现出极大的应用潜力和研究价值。从稀磁半导体材料实用化角度出发，区分铁磁性的起源对研究具有实用价值的一维稀磁半导体纳米材料至关重要。国内对GaN基一维稀磁半导体纳米材料铁磁性起源及机理的理论研究还很少，其相关研究处于起步阶段，我们针对这些问题进行了深入研究。本项目采用基于密度泛函理论的第一性原理方法，研究了3d过渡金属（V, Cr, Mn, Fe, Co, Ni）掺杂一维GaN纳米线的结构稳定性、电子结构和磁学性质。针对不同的掺杂离子和掺杂浓度，从微观结构出发分析掺杂系统的铁磁性，建立掺杂结构与铁磁性间的关系，总结出具有高质量的铁磁性GaN基一维稀磁半导体纳米线的掺杂方式。结合计算结果，对GaN基一维稀磁半导体纳米线的铁磁性起源作出了理论解释，运用载流子诱导机理（双交换理论、RKKY 理论和平均场理论）和束缚磁极化子模型揭示其铁磁性起源机理，为高质量、高居里温度铁磁性稀磁半导体材料的制备提供了理论依据。完成了3篇论文（SCI收录1篇、EI检索2篇）和一部一维氮化镓纳米材料专著。