(Ga,Mn)As体系中Mn无序对其电子结构及磁性影响的第一性原理研究

The effect of Mn disorder on the electronic and magnetic properties of (Ga,Mn)As: A first principles study

用基于第一性原理的赝势平面波方法计算了稀磁半导体 (Ga ,Mn)As中磁性杂质Mn分布无序对其电子结构和磁性的影响 .计算结果表明代替Ga位的Mn原子的自旋按铁磁序排列 .Mn掺杂导致了显著的局部晶格畸变 .Mn分布无序使空穴的局域性加强 .总能计算结果表明 (Ga,Mn)As体系中Mn原子趋向于形成Mn团簇 .

The effect of Mn disorder on the electronic and magnetic properties of diluted magnetic semiconductor (Ga,Mn)As was studied by using pseudopotential plane-wave method, based on the density functional theory. Our numerical results show that the substituting Mn atoms are ferromagnetically coupled. A local crystal structural distortion induced by Mn doping was found. The distribution disorder of the Mn atoms makes the holes stay in stronger localization states. The total-energy calculations indicate that the Mn atoms in (Ga,Mn)As tend to form Mn clusters.