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、3X11、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.