摘要
使用密度泛函理论下的第一性原理方法,研究了纳米尺度下简单金属Al原子链的磁性.计算结果显示,一维的Al原子链无论是在线性链还是锯齿形的结构下都有可能表现出磁性,但是这些磁性都是在原子键长被拉伸的情况下才会出现.通过原子轨道相互作用的图像,配合电子状态密度的计算和Stoner判据,解释了一维Al原子链磁性产生的原因.
By using the first-principles method based on the density functional theory, the magnetism of Al monoatomic chains have been studied. The present calculations show that both the linear and zigzag Al chains can exhibit ferromagnetism. However, the magnetism appears only when the Al chains are elongated. The underlying mechanism has been understood based on the atomic orbital interaction picture, taking into consideration the electronic density of states in combination with the Stoner criteria.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第11期7983-7987,共5页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10774124)
福建省自然科学基金(批准号:E0810023
T0750017)资助的课题~~
关键词
磁性
Al原子链
第一性原理计算
magnetism
Al atomic chains
first-principles calculation
