DOPING

作品数：1633被引量：2675H指数：15
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相关作者：李酽张莉李平邓胜华李义宝更多>>
相关机构：中国科学院中国科学技术大学东北师范大学重庆大学更多>>
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相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家高技术研究发展计划更多>>
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First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide被引量：6
《Chinese Journal of Chemical Physics》2012年第1期48-52,I0003,共6页李平 邓胜华 李义宝 张莉 刘果红 黄静 
The atomic geometries, electronic structures, and formation energies of neutral nitrogen im- purities in ZnO have been investigated by first-principles calculations. The nitrogen impuri- ties are always deep acceptors...
关键词：FIRST-PRINCIPLES ZNO NITROGEN DOPING 
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
《Chinese Journal of Chemical Physics》2011年第4期439-443,I0004,共6页李淑娟 类淑来 黄静 李群祥 
This work was supported by the National Natural Science Foundation of China （No.20903003, No.11074235, and No.11034006）, the National Basic Research Program （No.2011CB921404）, the Chinese Academy of Sciences, the University of Science and Technology of China, and the Shanghai Supercomputer Center.
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene （TiY2N@C80）. Theoretical results indicate that the fun...
关键词：TiY2N@C80 Electronic structure DOPING Chemical modification First principles calculation 
First-principles Studies on Electronic Structures of Ga-doped ZnO and ZnS被引量：1
《Chinese Journal of Chemical Physics》2010年第5期527-532,621,共7页李平 邓胜华 张莉 李义宝 余江应 刘东 
First-principles calculations have been performed to clarify the differences of the electronic structures of Ga-doped ZnO and ZnS. Results show the local density approximation and local density approximation＋U calcul...
关键词：FIRST-PRINCIPLES ZNS ZNO DOPING 
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