黄铜矿半导体DMS的第一原理计算

为了寻找新的高Tc的稀磁半导体(DMS)，利用自旋局域密度泛函的第一性原理对3d过渡金属(TM=Ⅴ、Cr、Mn、Fe、Co或Ni)掺杂的Ⅱ-Ⅳ-Ⅴ2(CdGeP2和ZnGeP2)以及Ⅰ-Ⅲ-Ⅵ2(CuGaS2和CuGaSe2)黄铜矿半导体的电磁性质进行系统计算．结果发现：Ⅴ或Cr掺杂的Ⅱ-Ⅳ-V2将出现铁磁(FM)状态，而Mn、Fe或Co掺杂的Ⅱ-Ⅳ-Ⅴ2将出现反铁磁(AFM)状态，Ni掺杂时，DMS的磁性非常不稳定；在TM掺杂的Ⅰ-Ⅲ-Ⅵ2的DMS中，Cr、Mn掺杂的CuGaS2和CuGaSe3将表现为FM状态，而当V、Fe、Co或Ni掺杂时，Cu(Ga，TM)S2和Cu(Ga，TM)Se2则表现了AFM性质．Cr掺杂的Ⅰ-Ⅳ-Ⅴ2以及Ⅰ-Ⅳ-Ⅵ3黄铜矿半导体将可能出现较高的居里温度(Tc)。

First Principle Study of Chalcopyrite Semiconductor Base DMS

In order to find new high-Tc diluted magnetic semiconductor (DMS),a systematic study based on ab initio calculation is applied to material design of II-IV-V_2 (CdGeP_2 and ZnGeP_2) and I-III-VI_2 (CuGaS_2 and CuGaSe_2) chalcopyrite semiconductors doped by 3d-TM (TM=V,Cr,Mn,Fe,Co or Ni).In II-IV-V_2-base DMS,the ferromagnetic (FM) state will be realized in V or Cr doped CdGeP_2 and ZnGeP_2,for Mn,Fe and Co doped ones,the antiferromagnetic (AFM) states are more stable than FM states,whereas Ni doped ones,the DMS magnetic state is not stable.In I-III-VI_2-base DMS,Cr or Mn doped CuGaS_2 and CuGaSe_2,DMSs will show FM state,whereas the other TMs doped,the DMSs show AFM state.II-IV-V_2 and I-III-VI_2 doped by Cr are good candidates for high-Tc DMSs.The calculated results accord well with a simple rule:when the t_(2g) orbitals of magnetic impurity are partially occupied,the DMS will show FM state;whereas when the t_(2g) orbitals of magnetic impurity are fully occupied or empty,the DMS will show AFM state.The simple rule can give us a start point to judge the magnetic stability for DMS.