| 用LMTO方法对清洁Nb(100)面电子结构的研究 |
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| 引用本文： | 李永平,张海峰,潘必才.用LMTO方法对清洁Nb(100)面电子结构的研究[J].物理学报,1994,43(4):622-626. |
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| 作者姓名： | 李永平 张海峰 潘必才 |
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| 作者单位： | (1)中国科学技术大学材料科学系,合肥230026; (2)中国科学技术大学结构分析开放研究实验室,合肥230026; (3)中国科学技术大学物理系,合肥230026 |
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| 基金项目： | 国家自然科学基金资助的课题. |
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| 摘 要： | 用LMTO-ASA方法计算了铌的体态密度和清洁Nb(100)表面的局域态密度以及有关的表面能。所计算的体态密度与用其它方法计算的态密度符合得很好,表面能则支持了低能电子衍射(LEED)动力学计算的结果,并且通过分析表面局域态密度,提出了清洁Nb(100)表面存在表面态,表面态位于费密能级的上方。
关键词：
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| 关 键 词： | 铌 表面能 局域态 电子结构 LMTO |
| 收稿时间： | 4/1/1993 12:00:00 AM |
INVESTIGATION OF THE ELECTRONIC STRUCTURE OF CLEAN Nb(100) SURFACE BY LMTO METHOD |
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| LI YONG-PING,ZHANG HAI-FENG and PAN BI-CAI.INVESTIGATION OF THE ELECTRONIC STRUCTURE OF CLEAN Nb(100) SURFACE BY LMTO METHOD[J].Acta Physica Sinica,1994,43(4):622-626. |
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| Authors: | LI YONG-PING ZHANG HAI-FENG and PAN BI-CAI |
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| Abstract: | In this paper the electronic densities of states(DOS) of Nb bulk, local densities of states (LDOS) of clean Nb(100) surface and surface energies relative to the bulk have been calculated by using LMTO method. The DOS of bulk Nb calculated in this paper is in agreement well with other method, the calculated surface energies support the result of low energy electron diffraction (LEED)dynamic calculation. Moreover, after analysing the LDOS, we suggest that there are surface states for the clean Nb(100) surface, which are above the Fermi, energy level. |
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