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Be(0001)薄膜中的量子尺寸效应与吸附氢的第一性原理计算 被引量:4
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作者 宋红州 张平 赵宪庚 《物理学报》 SCIE EI CAS CSCD 北大核心 2007年第1期465-473,共9页
通过基于密度泛函理论的第一性原理方法对铍自由表面的电子结构及表面原子氢的吸附能作了详细计算,给出Be(0001)薄膜的电子结构、表面能、电子功函数、层间弛豫等物理量随厚度变化关系,同时讨论了原子氢在Be(0001)表面的吸附性质,给出... 通过基于密度泛函理论的第一性原理方法对铍自由表面的电子结构及表面原子氢的吸附能作了详细计算,给出Be(0001)薄膜的电子结构、表面能、电子功函数、层间弛豫等物理量随厚度变化关系,同时讨论了原子氢在Be(0001)表面的吸附性质,给出了吸附能及局域电子态密度随铍薄膜层厚的变化关系,体现了铍薄膜的量子尺寸效应. 展开更多
关键词 表面能 功函数 量子尺度效应
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Specific Heat of Hollow Nanosphere Coupled to Substrate: Quantum Size Effects
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作者 YIN Xue-Ai LUO Bo LIU Fei YI Lin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2007年第4X期745-748,共4页
With the help of the elastic wave theory in the perturbed approximation the density-of-states for vibrational modes and the specific heat are studied for different hollow Si nanospheres, coupled with a semi-infinite ... With the help of the elastic wave theory in the perturbed approximation the density-of-states for vibrational modes and the specific heat are studied for different hollow Si nanospheres, coupled with a semi-infinite substrate. We find that the modes of such coupled hollow spheres are significantly broadened and shifted toward low frequencies. The specific heat of the coupled hollow nanosphere is bigger than an isolated one due to the coupling interaction and quantum size effects. The predicted coupling and size enhancements on specific heat are probed in thermal experiments. 展开更多
关键词 elastic wave size effect specific heat
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原子氢在Be(100)薄膜上吸附的第一性原理计算 被引量:1
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作者 宋红州 张平 赵宪庚 《物理学报》 SCIE EI CAS CSCD 北大核心 2006年第11期6025-6031,共7页
对原子氢在Be(1010)薄膜表面的吸附性质做了第一性原理计算研究.根据原子面间距的不同,可把Be(1010)表面分为两种.计算结果表明,原子氢在这两种表面上的吸附性质显著不同.为阐明和分析这些不同,系统计算和分析了Be(1010)薄膜的表面电子... 对原子氢在Be(1010)薄膜表面的吸附性质做了第一性原理计算研究.根据原子面间距的不同,可把Be(1010)表面分为两种.计算结果表明,原子氢在这两种表面上的吸附性质显著不同.为阐明和分析这些不同,系统计算和分析了Be(1010)薄膜的表面电子结构、电子功函数、平均静电势和局域电荷密度.这些物理量都自洽地表明,吸附过程中原子氢和表面铍原子间的电荷转移过程对于两种表面是完全不同的.对于L型表面来说,电荷由吸附原子氢向表面Be原子层转移,而对于S型表面而言,电荷转移过程恰恰相反. 展开更多
关键词 表面能 功函数 量子尺度效应
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In situ Raman spectroscopy of topological insulator Bi2Te3 films with varying thickness 被引量:3
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作者 Chunxiao Wang Xiegang Zhu +7 位作者 Louis Nilsson Jing Wen GuangWang Xinyan Shan Qing Zhang Shulin Zhang Jinfeng Jia Qikun Xue 《Nano Research》 SCIE EI CAS CSCD 2013年第9期688-692,共5页
Topological insulators (TIs) are a new state of quantum matter with a band gap in bulk and conducting surface states. In this work, the Raman spectra of topological insulator Bi2Te3 films prepared by molecular beam ... Topological insulators (TIs) are a new state of quantum matter with a band gap in bulk and conducting surface states. In this work, the Raman spectra of topological insulator Bi2Te3 films prepared by molecular beam epitaxy (MBE) have been measured by an in situ ultrahigh vacuum (UHV)-MBE-Raman spectroscopy system. When the thickness of Bi2Te3 films decreases from 40 quintuple-layers (QL) to 1 QL, the spectral characteristics of some Raman modes appearing in bulk Bi2Te3 vary and a new vibrational mode appears, which has not been reported in previous studies and might be related to quantum size effects and symmetry breaking. In addition, an obvious change was observed at 3 QL when a Dirac cone formed. These results offer some new information about the novel quantum states of TIs. 展开更多
关键词 topological insulator in situ Raman spectroscop^surface phonon mode thin film
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