Structural Stability and Half Metallic Features of Zn0.5Cr0.5S under Pressure
来源期刊:JOURNAL OF MATERIALS SCIENCE TECHNOLOG2014年第3期
论文作者:Yuhong Huang Wanqi Jie Yan Zhou Gangqiang Zha
文章页码:234 - 238
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 about4.68 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 Zn0.5Cr0.5S display half metallic features under pressure, while rocksalt Zn0.5Cr0.5S 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.
Yuhong Huang,Wanqi Jie,Yan Zhou,Gangqiang Zha
State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University
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 about4.68 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 Zn0.5Cr0.5S display half metallic features under pressure, while rocksalt Zn0.5Cr0.5S 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.
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