Ab initio study of ZnCoO diluted magnetic semiconductor and its magnetic properties

作者：Lardjane S^*; Merad G; Fenineche N; Billard A; Faraoun H I

来源：Journal of Alloys and Compounds, 2013, 551: 306-311.

DOI：10.1016/j.jallcom.2012.09.120

• Ab initio calculations
• Diluted magnetic semiconductor
• DFT
• Magnetic properties

Transition metal-doped wide band gap semiconductors, such as ZnO, attract much attention due to the theoretical prediction that ZnO is a room temperature ferromagnetic semiconductor [1,2]. Very controversial experimental and theoretical papers have been published to discuss the origin of ferromagnetic ordering and the relevance of the Curie temperature (T-C) of Co-doped ZnO [3-5]. In order to get better insight, electronic structure of CoxZn1-xO magnetic semiconductor was investigated via first principle calculations. The generalised gradient approximations (GGA) and the GGA with Hubbard U correction (GGA + U) in the framework of density functional theory (DFT) have been used. Calculations are done for different doping concentrations to discuss the contribution of different atoms in magnetic moments and magnetic coupling.

• 出版日期2013-2-25