First-Principles Study of Fe-Doped ZnO Nanowires

• 作者: 张威虎 张富春 张志勇 董军堂
• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2011,（12）
• 页码范围: 207-210
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/28/12/126102

摘要

Using first-principles theory,we predict magnetic,electronic and optical properties in Fe-doped ZnO nanowires.The results show that ferromagnetic(FM)coupling of configuration V is the most stable,and the strong hybridization effect between Fe3d and O2p states is found near the Fermi level,and it is obvious that the ferromagnetic system is electron-spin polarization of 100％ and half-metallic.Given antiferromagnetic(AFM)coupling,the system generates small spin polarization near the Fermi level,indicating metallicity.The magnetic moments mainly arise from Fe3d orbitals.In addition,the results of optical properties show that the Fe-doped ZnO nanowires have apparent absorption peaks in the ultraviolet band and that there is a small red shift and a strong blue shift in the near and far ultraviolet band,indicating that Fe-doped ZnO nanowires are a type of magneto-optical materials with great promise.