本文采用从头计算的方法研究了基于过渡性金属共掺杂Ⅱ-Ⅵ族稀释半导体的磁性和电子结构.并系统的研究了氧化锌基的稀释半导体铁磁态的稳定性和对其材料设计.在所有的共掺杂体系中,发现(Mn,Co),(Co,Ni)和(Mn,Ni)共掺杂体系是铁磁态的,而(Fe,Ni)共掺杂体系是自旋玻璃态.另一方面,Fe-,Co-和Ni掺杂ZnO基系统的稳态是铁磁态.同时,本文研究了ZnO基稀释半导体的载流子传导铁磁性,计算分析了电子态密度,铁磁态的稳定性.结合双交换和超交换理论解释共掺杂稀释半导体的磁性机理.
yzing the calculat-ed density of states, the mechanism to stabilize the ferromagnetic state in the DMSs is discussed. And the magnetism can be explained by double exchange and super-exchange theories.
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