Magnetic and electronic properties of Cr, Mn, and Fe adatoms on Si(001): A first-principles study

被引：8

作者：

Niu, Chun-Yao ^{[1
]}

Wang, Jian-Tao ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 02期

关键词：

Transition metals; Si surface; Magnetism; Electronic structure; AUGMENTED-WAVE METHOD; SURFACE; SPECTROSCOPY; SILICIDE; SI(100); GROWTH;

D O I：

10.1016/j.ssc.2011.10.026

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The magnetic and electronic properties of TM (TM = Cr, Mn, and Fe) adatoms adsorption on Si(001) surface are studied by means of the first-principles method. For the adsorption of a single TM atom on Si(001), we obtain decreasing spin moments and increasing adsorption energies as TM varies from Cr to Fe. In the case of TM dimers adsorption, the calculated results show that the spin coupling changes from antiferromagnetic (AFM) to ferromagnetic (FM) as the 3d electrons increased. AFM coupling is found to be preferred for Cr, while FM coupling is energetically favorable for Mn and Fe. In the case of TM wires, we find that the FM state is energetically preferred for Mn and Fe atoms on the Si(001) surface, while for Cr wires, the up-down-up state for P-M-M site Cr atoms seems to be more energy favorable. We also find that the silicon surfaces become metallic for the adsorption of TM wires. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：127 / 131

页数：5

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