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采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN(Ga1-xMnxN,x=0.0625和0.1250)的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性.结果表明:Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大.Mn掺杂GaN均使得N2p与Mn3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强.
The lattice constants, band structures and density of states for different concentrations of Mn-doped GaN (Ga1-xMnxN, x = 0.0625 and 0.1250) were calculated by first-principles plane wave super soft pseudopotential method based on density functional theory The electronic structures and magnetic properties of GaN before and after doping were investigated. The results show that the system is still a direct bandgap semiconductor after doping with Mn, and the bandgap width gradually increases with the increase of Mn content. Both GaN and Mn3d orbital hybridization , Resulting in spin-polarized impurity bands. The spin-up energy band occupies the Fermi surface. The doped Ga1-xMnxN exhibits half-metallic ferromagnetism and is suitable for spin-injection. With the increase of Mn doping concentration, Metal has been enhanced.