| 掺钴氧化锌中氢原子结构稳定性和振动性质的第一性原理研究 |
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| 引用本文： | 张健敏,郑勇平,翁臻臻,黄志高.掺钴氧化锌中氢原子结构稳定性和振动性质的第一性原理研究[J].福建师范大学学报(自然科学版),2010,26(2). |
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| 作者姓名： | 张健敏 郑勇平 翁臻臻 黄志高 |
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| 作者单位： | 福建师范大学物理与光电信息科技学院,福建,福州,350108 |
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| 基金项目： | 国家重点基础研究发展计划(973)项目，国家自然科学基金资助项目，国家光电子晶体材料工程技术研究中心开放基金资助课题 |
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| 摘 要： | 采用基于密度泛函理论(DFT)的第一性原理方法研究了掺钴氧化锌稀磁半导体中氢原子结构稳定性和振动性质.给出了氢各种可能存在的位置,并分析了其稳态及亚稳态几何位型,同时为实验研究提供了其对应的振动频率及O—H键长.基于氢原子具有轻的质量,在振动频率计算中考虑了非谐项的影响.
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| 关 键 词： | 钴掺杂氧化锌 O-H键 振动频率 第一性原理 |
First-principles Study of Stability and Vibrational Properties of Hydrogen on ZnO:Co |
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| ZHANG Jian-min,ZHENG Yong-ping,WENG Zhen-zhen,HUANG Zhi-gao.First-principles Study of Stability and Vibrational Properties of Hydrogen on ZnO:Co[J].Journal of Fujian Teachers University(Natural Science),2010,26(2). |
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| Authors: | ZHANG Jian-min ZHENG Yong-ping WENG Zhen-zhen HUANG Zhi-gao |
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| Abstract: | The electronic structural stability and vibrational properties of hydrogen related Co-doped ZnO dilute magnetic semiconductors (DMS) was investigated by first-principles calculations based on density functional theory (DFT). Various possible geometries of hydrogen were presented to identify the stable and metastable configurations. The associated frequencies of Local vibrational modes (LVM) and lengths of OH bond were also calculated for experimental studies. Anharmonic contributions were considered for vibrational stretching frequencies calculation due to the light mass of hydrogen atom. |
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| Keywords: | Co-doped ZnO OH bond vibrational frequencies first-principles |
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