文献类型：期刊文献

英文题名：Substitutional adsorption mechanism and controllable magnetic properties of Mn on PbTe(111) surface

作者：Wu, H. F.[1,3];Wang, Y.[2];Lu, Y. H.[2,4];Feng, Y. P.[4];He, P. M.[1]

机构：[1]Zhejiang Univ, Dept Phys, Hangzhou 310027, Zhejiang, Peoples R China;[2]Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China;[3]Shaoxing Univ, Dept Phys, Shaoxing 312000, Peoples R China;[4]Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

年份：2013

卷号：265

起止页码：120

外文期刊名：APPLIED SURFACE SCIENCE

收录：SCI-EXPANDED(收录号：WOS:000312958500018)、、EI(收录号：20130215887854)、Scopus(收录号：2-s2.0-84871930490)、WOS

基金：Y.H. Lu thanks Dr. K.S. Yang for his insightful discussions. This work is supported by National Research Foundation (Singapore) Competitive Research Program (Grant No. NRF-G-CRP 2007-05), National Natural Science Foundation of China (Grant Nos. 11004171, 11074214 and 51202149), Zhejiang Provincial Natural Science Foundation of China (Grant No. LQ12F04001), Ministry of Science and Technologies of China and National Key Basic Research Program of China (2012CB825700). Calculations were carried out at the Shanghai Supercomputer Center.

语种：英文

外文关键词：Magnetic properties; First-principle calculation; Electronic structure; Surface adsorption; Strain dependent

外文摘要：Adsorption of Mn adatom on PbTe(1 1 1) surface is investigated by first-principle calculations. A subsurface substitutional adsorption mechanism is found. Mn-Te bond is stronger and shorter than Pb-Te bond. This leads to competition. Because of stronger Mn-Te bond, Mn atoms prefer to be deep into bulk crystal in order to maximum the number of Mn-Te bond. But the Mn-Te bonds cannot relax to gain their maximum strength because of the rigidity of the bulk crystal. At the outmost surface layer Mn atoms can relax maximum but the number of Mn-Te bond is only half of that in bulk. The 2nd layer is the best choice and Mn atoms prefer to form a (root 3 x root 3)R 30 degrees pattern, in well agreement with recent experimental work. More importantly, its magnetic state is strain-dependent and this opens a new avenue to fabricate spintronics and spin caloritronics with a high tunneling magnetothermopower based on PbTe. (C) 2012 Elsevier B.V. All rights reserved.