摘要
在广义梯度近似下(GGA)采用第一性原理平面波赝势方法,对Cr掺杂的闪锌矿稀磁半导体(DMS)B_(1-x)Cr_xN(x=0.062 5,0.125)的电子结构和磁性进行了研究.结果表明掺入磁性过渡金属Cr后的BN明显呈现出显著的半金属特征,Cr原子在较小的掺杂浓度下构成了中间带隙的深层能级,使得原胞中Cr原子的局域磁矩约3μB,并且不随杂质浓度变化而改变.在B_(1-x)Cr_xN(x=0.125)体系多种替位构形中, N220型的Cr-Cr铁磁耦合态最稳定,其铁磁性主要是由双交换机制引起,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 electronic structure and the magnetic properties of Cr-doped blende DMS B1-x Crx N（x = 0.062 5,0. 125） have been investigated by carrying out the first-principles plane-wave pseudopotential method with the generalized gradient approximation. It is shown that Cr-doped blende BN has clear half-metallic characters, Cr doped in a dilute concentration forms deep levels of the mid gap, so that the local magnetic moment of Cr atom in the cell atom is about 3.0μB and deos not change with the concentration of Cr atom. In the many configurations of B1-x CrxN（x = 0. 125） the Cr-Cr ferromagnetic coupling state of N220 configuration is the most stable state, its fen＇omagnetic properties result from the double-exchange mechanism. It may be useful in semiconductor industry for spin-carrier injection.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第2期226-229,共4页
Journal of Sichuan Normal University（Natural Science）
基金
重庆市教委科学技术研究基金(KJ081211
KJ071206)资助项目
关键词
第一性原理
稀磁半导体
磁性质
电子结构
The first-principles
Diluted magnetic semiconductor
Magnetic properties
Electronic structure
