Fe原子薄片的磁性:第一性原理计算  

First-principles calculations of magnetism of Fe atomic sheet

作　　者：高潭华[1,2] 卢道明[1] 吴顺情[2] 朱梓忠[2] 

机构地区：[1]武夷学院电子工程系,武夷山354300 [2]厦门大学物理系,厦门361005

出　　处：《物理学报》2011年第4期663-668,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10774124)资助的课题~~

摘　　要：使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μВ.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μВ;随着原子键长的减小,各体系的磁矩都随着最紧邻原子间距的减小而减小.当键长缩短到一定的临界值时(平面正方1.80,平面六角1.75),铁磁性都会消失.使用Stoner理论,可以理解晶格被缩短时体系由磁性到非磁性的变化.The electronic and the magnetic properties of Fe single-layered atomic shees separately with two-dimensional square and hexagonal structures are calculated by the first-principles method based on the spin-polarized density functional theory.The calculations show that planar square and hexagonal as well as the bcc structures manifest their magnetisms at their equilibrium lattice constants.The magnetic moments for these structures are 2.65,2.54 and 2.20μВ,respectively.The calculated magnetic properties for the elongated and the compressed bond lengths suggest that when the bond is stretched to a length larger than 4.40,the bond should be broken and the magnetic moments of the systems reach the magnetic moment of an independent Fe atom,4μВ.When the bond lengths are reduced,the magnetic moments of all the systems studied decrease correspondingly.At the critical bond lengths（1.80 for planar square lattice,and 1.75 for hexagonal lattice）,the magnetisms of the two planar lattices disappear.Using the Stoner theory,the change from magnetism to non-magnetism for the lattice compression is elucidated.

关 键 词：FE 原子薄片 磁性 从头计算 

分 类 号：O562.2[理学—原子与分子物理]