Electronic structures and magnetic properties of Mn doped ZnO and (Mn,N)-codoped ZnO systems were investigated using first-principles density functional calculations with generalized gradient approximation.The energy of stable configurations of Mn doped ZnO were calculated and anti-ferromagnetic properties of Mn doped ZnO were demonstrated.Besides,the stable geometrical configurations,for (Mn,N)-codoped ZnO,the ground state is changed from no-metallic anti-ferromagnetic to half-metallic ferromagnetic energetically,which is because the formation of magnetic bound polaron (BMP) of Mn 3d electronics and N 2p local bound electronic determines the magnetic interaction effects,which can be explained from the theoretical predication on the Mn 3d and N 2p ferromagnetic (hole) coupling on the ferromagnetism.The most stable ferromagnetic configuration corresponds to the-Mn-N-Mncluster,energetically strong enough to lead to Mn 3d and N 2p ferromagnetic (hole) coupling at room temperature.%采用基于密度泛函理论框架下的第一性原理方法,结合广义梯度近似研究了过渡金属Mn掺杂ZnO与(Mn,N)共掺ZnO的电子结构和磁性.对Mn掺杂ZnO不同构型的相对能量进行计算,结果表明Mn掺杂ZnO的最稳定构型具有反铁磁相互作用.另外,对(Mn,N)共掺ZnO不同构型的相对能量进行计算,结果表明引入N后,Mn与N铁磁性相互作用时,(Mn,N)共掺ZnO体系处于最低能量状态.这主要是由于Mn 3d电子与N 2p局域束缚的电子形成的磁性束缚激子诱导了Mn、N共掺ZnO薄膜室温铁磁信号的产生,并且最稳定的铁磁构型为-Mn-N-Mn-复合体,具有明确的团簇趋势.
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