ELECTRONIC_STRUCTURE

作品数:954被引量:1129H指数:12
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相关作者:赵宇宏李群祥黄静王峰韩培德更多>>
相关机构:湘潭大学中北大学中国科学技术大学中南大学更多>>
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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教育部博士点基金更多>>
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Electronic Transport Properties of Spin-Crossover Magnet Fe(Ⅱ)-N4S2 Complexes
《Chinese Journal of Chemical Physics》2018年第1期33-38,I0001,共7页杜明丽 胡玉洁 黄静 李群祥 
supported by the National Natural Science Foundation of China(No.21473168 and No.11634011);the Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology
Spin-crossover (SCO) magnets can act as one of the most possible building blocks in molec- ular spintronics due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. Here, the electr...
关键词:Electronic structure Transport property Spin-crossover magnet Spin-filteringeffect 
Negative Differential Resistance and Spin-Filtering Effects in Zigzag Graphene Nanoribbons with Nitrogen-Vacancy Defects
《Chinese Journal of Chemical Physics》2014年第6期653-658,I0003,共7页徐婷 黄静 李群祥 
This work was partially supported by the National Natural Science Foundation of China (No.20903003 and No.21273208), the Anhui Provincial Natural Science Foundation (No.1408085QB26), the China Postdoctoral Science Foundation (No.2012M511409), the Supercomputer Center of Chinese Academy of Sciences, and University of Science and Technology of China and Shanghai Supercomputer Centers.
We explore the electronic and transport properties of zigzag graphene nanoribbons (GNRs) with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combin...
关键词:Defective graphene nanoribbon Electronic structure Spin-polarized transport property Negative differential resistance Spin-filtering 
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 
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