高自旋极化率过渡金属铝化物的结构和磁性质研究

项目名称： 高自旋极化率过渡金属铝化物的结构和磁性质研究

项目编号： No.11204382

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 潘江陵

作者单位： 中南大学

项目金额： 25万元

中文摘要： 半金属材料是以电子的两种自旋行为为特征的新型功能材料。随着自旋电子学的发展，新型磁性材料、磁性半导体材料和半金属铁磁性材料的研究成为热点。半金属铁磁体在自旋阀、自旋注入器和磁隧道结等自旋电子器件中有着潜在的应用前景。本课题的研究目标是通过对具有MoSi2结构的过渡金属铝化物的结构及磁性质的计算，理论预言新型的具有半金属性质的材料。我们将深入研究过渡金属铝化物的结构稳定性及其杂化带隙形成机理；研究掺杂、空位或缺陷的对体系结构稳定性和物理性质的影响，在考虑掺杂对体系性质影响时，分别考虑掺杂元素、掺杂浓度和掺杂位置的影响；进一步研究具有高自旋极化率的过渡金属铝化物的表面结构稳定性和表面对其电子结构和磁性质的影响。本课题通过计算过渡金属铝化物的物理性质来预测过渡金属铝化物作为磁性半金属材料的可能性，为发展新型的半金属合金材料和电子器件提供理论预言。

中文关键词： 过渡金属铝化物；第一原理计算；半金属；高自旋极化率；掺杂

英文摘要： Half-metals are new functional materials characterized as the spin polarization behaviors of the spin-up and spin-down electrons. As the development of spintronics, newly magnetic materials, magnetic semiconductor materials and half-metallic materials have attracted great interests. Half-metal ferromagnets are very important and have promising applications in spin valve, spin injectors, magnetic tunnel junctions and other spintronic devices. We will calculate the structural and magnetic properties of transitional-metal aluminides in MoSi2-type structure to find more half-metallic materials by theoretical predictions. We will study the structural stabilities and physical mechanism of the hybridization gap for the transitional-metal alumindes. We will study the effects of dopings,vacancies and defects on the structural stabilities and physical properties of the transition-metal aluminides,respectively. When considering doping effects, we will consider the doping element effects, doping site effects, and doping concentration effects, respectively. In further, we will study the surface structure stabilities of the transition-metal aluminides with high spin polarization and the surface effects to the electronic and magnetic properties. We will calculate the physical properties and predict the probability of the tran

英文关键词： Transition-metal aluminides；first-principles calculation；half-metal；high spin polarization；doping