Magnetic and electronic properties of Cr,Mn, and Fe adatoms on Si(001): A first-principles study |
| |
| Authors: | Chun-Yao Niu Jian-Tao Wang |
| |
| Institution: | 1. Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha 410083, China;2. School of Materials Science and Engineering, Central South University, Changsha 410083, China;1. College of Physics Science and Technology, Hebei University, Baoding 071002, People?s Republic of China;2. College of Physics & Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050016, People?s Republic of China |
| |
| Abstract: | 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. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
