论文部分内容阅读
采用基于自旋极化密度泛函理论框架下的第一性原理平面波超软赝势方法,结合广义梯度近似(GGA)研究了3d过渡金属(TM=Ti,Mn,Fe)掺杂的zigzag型单壁GaN纳米管的电子结构及磁学性质.结果表明,Ti,Mn掺杂的GaN纳米管呈现反铁磁性,而Fe掺杂的单壁GaN纳米管则表现出铁磁性.同时从态密度的分析可以看出,过渡金属的3d电子与跟它最近邻的N原子的2p电子具有强烈的杂化作用,这是体系具有磁性的原因.
Based on the first-principle plane-wave ultra-soft pseudopotential method based on the spin-polarized density functional theory and the generalized gradient approximation (GGA), the zigzag type doped with transition metal (TM = Ti, Mn, Fe) The electronic structure and magnetic properties of single-walled GaN nanotubes show that the Ti, Mn-doped GaN nanotubes exhibit anti-ferromagnetism and the Fe-doped single-walled GaN nanotubes exhibit ferromagnetism.At the same time, Analysis shows that the 3d electrons of the transition metal have strong hybridization with the 2p electrons of the nearest neighbor of the N atom, which is why the system has magnetism.