摘要
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。
The charge density, the density of state and magnetic properties have been investigated by using the first-principles projector-augmented wave （PAW） potential within the density function theory （DFT） framework un der the generalized gradient approximation （GGA）. The analysis indicate the valence charge density decreases for N, H, Co and A1 atom successively is related to their successively decreasing electronegativity. In addition, no charge ac cumulated on A1 atom implies a significant charge transfer to N, Co and H atoms from their nearest A1 atom. With the incorporation of a Co chain, the band gap of A1N nanoribbons and magnetism are changed, after doping a CO chain A1N nanoribbons becomes a conductor and show magnetic. In addition, the spin polarization mutation rate and mag- netization of a Co chain doped in the A1N nanoribbons change suddenly.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2013年第22期130-133,共4页
Materials Reports
基金
国家自然科学基金(51174168
10902086
5175335)
西北工业大学基础研究基金(JC20120222)
关键词
AlN纳米带
第一性原理方法
电子结构
磁性
A1N nanoribbons, first-principle methods, electronic structure, magnetic properties
