Thomas Young Centre, UCL, Gower St, London WC1E 6BT, UK.
J Phys Condens Matter. 2011 Aug 3;23(30):305003. doi: 10.1088/0953-8984/23/30/305003. Epub 2011 Jun 28.
The structure of experimentally observed Mn nanolines on the Si(001) surface is investigated using density functional theory (DFT) and the DFT + U method. A candidate line structure consisting of a two-atom sub-unit is proposed, based on total energy and appearance in simulated scanning tunnelling microscopy images. The electronic and magnetic properties of this structure are investigated. The atoms in the line are strongly antiferromagnetically coupled with individual Mn atoms having moments of 4 µ(B). The atoms in the sub-unit are seen to move further apart by 0.57 Å upon forcing ferromagnetic alignment.
采用密度泛函理论（DFT）和 DFT+U 方法研究了 Si(001)表面实验观测到的 Mn 纳米线的结构。基于总能量和模拟扫描隧道显微镜图像中的出现情况，提出了由两个原子亚单元组成的候选线结构。研究了该结构的电子和磁性性质。线中的原子具有强烈的反铁磁耦合，单个 Mn 原子的磁矩为 4μ(B)。在强制铁磁排列时，亚单元中的原子被观察到分离了 0.57Å。
