Influence of transition metals(Sc,Ti,V,Cr,and Mn)doping on magnetism of CdS  

作　　者：Zhongqiang Suo Jianfeng Dai Shanshan Gao Haoran Gao 索忠强;戴剑锋;高姗姗;高浩然(School of Science,Lanzhou University of Technology,Lanzhou 730050,China;State Key Laboratory of Advanced Processing and Recycling of Nanoferrous Metals,Lanzhou 730050,China)

机构地区：[1]School of Science,Lanzhou University of Technology,Lanzhou 730050,China [2]State Key Laboratory of Advanced Processing and Recycling of Nanoferrous Metals,Lanzhou 730050,China

出　　处：《Chinese Physics B》2020年第11期485-491,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 11664023);the Hong Liu First-class Disciplines Development Program of Lanzhou University of Technology;State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals of China

摘　　要：The influence of transition metals(Sc,Ti,V,Cr,and Mn)doping at different distances on the magnetism of CdS is studied by using generalized gradient approximation combined with Hubbard U in the VASP package.The results show that the doping systems are more stable,easy to form,and the wurtzite structure of CdS is not changed.It is found that the systems are antiferromagnetic(AFM)when nearest neighbor doping,which is attributed to the direct charge transfers between two impurity ions.The systems are ferromagnetic(FM)when the doping distance increases further,since the double exchange interactions are observed among the 3d orbital of the transition metal,the Cd-5s and the S-3p orbitals are at conduction band minimum.We also found that the total magnetic moment of each ferromagnetic system increases with the order of SC to Mn-doping,the spin polarizability of Cr-doping system is 100%.The estimated Curie temperature indicates that the Cr-and Mn-doped CdS in this paper can achieve room-temperature ferromagnetic characteristics,especially the Cr doping is the most prominent.And TM-doping does not destroy the semiconductor characteristics of the system.Therefore,the TM-doped CdS can be used as an ideal dilute magnetic semiconductor functional material.

关 键 词：transition metals doping electronic structure MAGNETISM CDS Curie temperature 

分 类 号：TN304[电子电信—物理电子学]