在广义梯度近似(GGA)下,基于密度泛函理论(DFT)平面波赝势方法(PAW)的第一性原理方法研究了在锯齿型AlN纳米带中掺杂Co链的电荷密度、态密度及磁性性质.结果表明,N、H、Co和Al原子的电荷密度随着电负性的相继减小而减小.此外,在Al原子上没有电荷的积累,即电荷从近邻的Al原子转移到N、H和Co原子上.Co的掺入改变了AlN纳米带的带隙和磁性,掺入Co链的AlN纳米带表现出半金属性质并且表现出磁性.此外,AlN纳米带中掺杂一条Co链之后,其自旋极化率和磁矩发生突变.
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