Local electronic structure and magnetic properties of 3d transition metal doped GaAs

• 来源期刊: 中国科学G辑(英文版)
• 年，卷（期）: 2008,（5）
• 页码范围: 470-480
• 页数: 11页
• 语种: 英文
• DOI: 10.1007/s11433-008-0056-z

摘要

The local electronic structure and magnetic properties of GaAs doped with 3d transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni) were studied by using discrete varia-tional method (DVM) based on density functional theory. The calculated result in-dicated that the magnetic moment of transition metal increases first and then de-creases, and reaches the maximum value when Mn is doped into GaAs. In the case of Mn concentration of 1.4%, the magnetic moment of Mn is in good agreement with the experimental result. The coupling between impure atoms in the system with two impure atoms was found to have obvious variation. For different transition metal, the coupling between the impure atom and the nearest neighbor As also has dif-ferent variation.