压力对Fe16N2结构和磁性的影响

摘要

用基于密度泛函理论的第一性原理方法,系统地研究了压力对Fe16N2体系结构和磁性的影响.结果表明仅仅离N位最远的Fe Ⅲ拥有一个约为2.84μB的大磁矩,而Fe Ⅰ和FeⅡ原子没有大磁矩产生.此外,还发现从0到47 GPa,总磁矩和单胞体积随着压力的增加单调减小,然而,在48 GPa的压力作用下,伴随着单胞体积的剧减,体系总磁矩消失.%Using first-principles calculations based on density functional theory, we investigated systematically the dependence of pressure on electronic structures and magnetic properties of Fe16N2 system. The results indicate that only Fe III, which is located far from the N atom, possess the giant magnetic moment of approximately 2.84 /μB and there is no giant magnetic moment for Fe I and Fe II atoms. In addition, it was found that total magnetic moment and unit cell volume in Fe16N2 system decrease monotonously with the increase of pressure from 0 to 47 Gpa. At 48 Gpa, the total magnetic moment vanishes.