摘要
在共轭梯度近似(GGA)下,采用基于密度泛函理论的第一性原理平面波赝势方法,对Cr掺杂闪锌矿AlP半导体的基态电子结构和磁性进行研究.结果发现,Al0.5Cr0.5P体系具有显著的半金属特征,晶胞总磁矩为3μB/Cr.这对在半导体工业中实现自旋载流子注入具有一定的理论价值.
The ground state＇ s electronic structure and the magnetic properties of Cr - doped zinc - blende AlP have been investigated by carrying out the first -principles plane -wave pseudopotential method within the generalized gradient approximation based on the density functional theory. It is shown that the Al0.5Cr0.5P has remarkable half- metallic character, the total magnetic moments of the cell is 3μB/Cr. It may be useful in semiconductor industry for spin - carrier injection.
出处
《重庆文理学院学报（自然科学版）》
2007年第6期51-54,共4页
Journal of Chongqing University of Arts and Sciences
基金
重庆文理学院项目资助金资助项目(Y2006WX67)
关键词
第一性原理
稀磁半导体
电子结构
磁性
the first - principles
diluted magnetic semiconductor
electronic structure
magnetic propertie
