铁纳米带半金属性的第一性原理研究  

First-Principles Study of Half-Metallicity of Fe Nanobelts

作　　者：王素芳[1] 王呈岳 陈立勇[1] 解忧[1] 张建民[2] Wang Sufang;Wang Chengyue;Chen Liyong;Xie You;Zhang Jianmin(College of Science,Xi'an University of Science and Technology,Xi'an 710054,China;School of Physics and Information Technology,Shaanxi Normal University,Xi'an 710062,China)

机构地区：[1]西安科技大学理学院,陕西西安710054 [2]陕西师范大学物理学与信息技术学院,陕西西安710062

出　　处：《稀有金属材料与工程》2021年第11期3942-3948,共7页Rare Metal Materials and Engineering

基　　金：National Natural Science Foundation of China(11447139,11647051);Natural Science Basis Research Plan in Shaanxi Province of China(2015JQ1027);Scientific Research Program Funded by Shaanxi Provincial Education Department(14JK1482)。

摘　　要：基于密度泛函理论(DFT)的投影缀加平面波(PAW)赝势第一性原理,探究了横截面为3×5、3×7、3×9、3×11、3×13和3×15原子层的铁纳米带的弛豫结构和电磁学性质。结果表明:所有6种尺寸的Fe纳米带的弛豫结构仍具有双重对称性,但3×5和3×7原子层的Fe纳米带的横截面形状从初始的矩形变为近椭圆形,而其他较宽尺寸的Fe纳米带的横截面形状都变为双椭圆形。并且,通过计算发现,3×7原子层的Fe纳米带是一种半金属材料,只有自旋向上或自旋向下的电子通过费米能级,因此可被应用于产生近100%自旋极化载流子的自旋电子学领域。The relaxed structures and electromagnetism properties of Fe nanobelts with different cross-sections of 3×5,3×7,3×9,3×11,3×13,and 3×15 atom layers were investigated using the first-principles of projector-augmented wave(PAW)pseudo potential based on the density functional theory(DFT)framework.Results show that for all the Fe nanobelts,the relaxed structures retain the two-fold symmetry.However,the cross-section changes from rectangle shape in the beginning into a near-single-ellipse shape for the ones with atom layers of 3×5 and 3×7,and into a double-ellipse shape for other atom layers with broader cross-sections.In addition,it is found that the Fe nanobelt with 3×7 atom layer is a half-metal material:electrons with either majority spin or minority spin can pass through the Fermi level.Therefore,it can be used in the field of spintronics for producing nearly 100%spin-polarized currents.

关 键 词：铁纳米带 弛豫 电子结构 电磁学 密度泛函理论 

分 类 号：TB383.1[一般工业技术—材料科学与工程]