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.
作者
王素芳
王呈岳
陈立勇
解忧
张建民
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)
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
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)。
关键词
铁纳米带
弛豫
电子结构
电磁学
密度泛函理论
Fe nanobelt
relaxation
electronic structure
electromagnetism
density functional theory
