摘要
应用基于密度泛函理论的第一原理方法,对自由空间中的一维W原子链的磁性进行了计算.得到了考虑自旋轨道相互作用的铁磁,反铁磁以及螺旋磁性结构的一维W原子链的原子磁矩随原子间距的变化及相应的磁学性质,并与不考虑自旋轨道相互作用的情况做了对比.结果发现,原子链的原子磁矩在原子间距的一个小变化范围内有个跃升,最终趋于单原子磁矩;与体材料时不同,稳定的一维W原子链具有磁性,而且反铁磁W原子链的相对稳定性高;轨道磁矩在有近邻原子作用时出现,且极化方向与自旋极化方向相反.最后,也对W一维原子链的电磁性质进行了讨论.
By using the first-principles method based on the density functional theory with generalized gradient approximation,the magnetism of free standing W monoatomic chains have been studied. The magnetic moments as the function of the atomic distances with ferromagnetic,anti-ferromagnetic and spiral polarized states are obtained. The calculations have been performed with and without the spin-orbit coupling and the results are compared. The results show that the magnetic moment increases rapidly within a small region of atomic distances when the distance is larger than a certain value,and then approaches the value of a single atom. Different to the W bulk,the W chains are with magnetism and the anti-ferromagnetic states are more stable than the others. The orbital magnetic moment emerges when the inter-atomic exchange-correlation interaction emerges, and the orbital polarized direction is opposite to the spin polarized one. Also,the electric-magnetic properties of the freestanding W monoatomic chains are discussed.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第6期774-777,共4页
Journal of Xiamen University：Natural Science
基金
福建省自然科学基金(E0320001)
集美大学科研基金(C50690)资助
