摘要
利用LDA+U进行优化,在广义梯度近似下(GGA)采用第一性原理平面波赝势方法,对Mo掺杂的闪锌矿稀磁半导体B1-x Mox N(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Mo后的BN明显呈现出半金属特征,Mo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Mo原子的局域磁矩约3.0μB,并且不随杂质浓度变化而改变.在B1-x Mox N(x=0.0625,0.125)体系多种替位构形中,N220型的Mo-Mo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 magnetic properties of Mo-doped blende DMS B1-x Mox N（x= 0.062 5,0.125）were investigated by the first-principles plane wave pseudopotential method with the generalized gradient approximation.It is shown that Mo-doped blende BN has clear half-metallic characteristics,Mo atoms in a dilute concentration form deep levels of the mid gap,and the local magnetic moment of Mo atoms in the cell atom is about 3.0μB and does not change with the change of doped concentration.In the various configurations of B1-x Mox N（x=0.125）the Mo-Mo ferromagnetic coupling state of N220configuration is the most stable and its ferromagnetic properties result from the double-exchange mechanism,which is theoretically useful for spin carrier injection in the semiconductor industry.
出处
《甘肃科学学报》
2013年第3期51-54,共4页
Journal of Gansu Sciences
关键词
第一性原理
稀磁半导体
磁性质
电子结构
first principles
diluted magnetic semiconductor
magnetic properties
electronic structure
