A density functional theory study of Mn nanowires on the Si(001) surface

被引：10
作者：
Sena, Alex M. P. [1 ,2 ,3 ]
Bowler, David R. [1 ,2 ,3 ,4 ]
机构：
[1] UCL, Thomas Young Ctr, Gower St, London WC1E 6BT, England
[2] UCL, London Ctr Nanotechnol, London WC1H 0AH, England
[3] UCL, Dept Phys & Astron, London WC1E 6BT, England
[4] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 30期
关键词：
MANGANESE; DFT+U;
D O I：
10.1088/0953-8984/23/30/305003
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 mu(B). The atoms in the sub-unit are seen to move further apart by 0.57 angstrom upon forcing ferromagnetic alignment.
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页数：8
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