Structural Stability and Half Metallic Features of Zn_(0.5)Cr_(0.5)S under Pressure  

作　　者：Yuhong Huang Wanqi Jie Yan Zhou Gangqiang Zha 

机构地区：[1]State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University

出　　处：《Journal of Materials Science & Technology》2014年第3期234-238,共5页材料科学技术（英文版）

基　　金：the financial support of the project from the National Natural Science Foundation of China (No. 11104175);the National Basic Research Program of China (No. 2011CB610406);the "111 Project" of China (No. B08040);the Research Fund of the State Key Laboratory of Solidification Processing, China

摘　　要：Spin-polarized first-principle was performed to study the structural stability and the electronic states of Cr doped ZnS with the Cr component of 50% in zincblende （ZB）, wurtzite （W） and rocksalt （RS） structures under pressure. The results show that the zincblende and wurtzite structures become unstable under low pressures of about 4.68 and 9.61 GPa, respectively, but the rocksalt structure can be maintained up to an extremely high pressure of about 32.92 GPa. Both zincblende and wurtzite Zno.sCro.5S display half metallic features under pressure, while rocksalt Zno.sCro.sS exhibits metallic feature. The half metallic features can be ascribed to the stronger interactions between S-3p and Cr-3d states and the metallic feature is due to the higher crystal symmetry of rocksalt Zn0.5Cr0.5S. These results can provide helpful guidance for Cr doped ZnS to be used in spintronic devices.Spin-polarized first-principle was performed to study the structural stability and the electronic states of Cr doped ZnS with the Cr component of 50% in zincblende （ZB）, wurtzite （W） and rocksalt （RS） structures under pressure. The results show that the zincblende and wurtzite structures become unstable under low pressures of about 4.68 and 9.61 GPa, respectively, but the rocksalt structure can be maintained up to an extremely high pressure of about 32.92 GPa. Both zincblende and wurtzite Zno.sCro.5S display half metallic features under pressure, while rocksalt Zno.sCro.sS exhibits metallic feature. The half metallic features can be ascribed to the stronger interactions between S-3p and Cr-3d states and the metallic feature is due to the higher crystal symmetry of rocksalt Zn0.5Cr0.5S. These results can provide helpful guidance for Cr doped ZnS to be used in spintronic devices.

关 键 词：Structural stability Half metallic features Electronic properties Zn0.5Cr0.5S PRESSURE 

分 类 号：TG146.13[一般工业技术—材料科学与工程]