黄铜矿半导体DMS的第一原理计算  

First Principle Study of Chalcopyrite Semiconductor Base DMS

作　　者：曾永志[1] 黄美纯[1] 

机构地区：[1]厦门大学物理学系,福建厦门361005

出　　处：《厦门大学学报（自然科学版）》2005年第2期172-175,共4页Journal of Xiamen University：Natural Science

基　　金：国家自然科学基金(10274946和60336010)资助

摘　　要：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或者 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 CuGaSe2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 V 以及 I III VI 黄铜矿半导体将可能出现较高的居里温度(Tc).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.

关 键 词：稀磁半导体 过渡金属 双交换作用 黄铜矿 计算方法 磁性稳定性 

分 类 号：TN304.7[电子电信—物理电子学]