| 钴硅化合物的理论电子能量损失谱 |
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| 引用本文： | 邢辉,姚强,孙坚,刘少光. 钴硅化合物的理论电子能量损失谱[J]. 电子显微学报, 2006, 25(6): 468-471 |
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| 作者姓名： | 邢辉 姚强 孙坚 刘少光 |
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| 作者单位： | 1. 上海交通大学材料科学与工程学院,上海,200030
2. 浙江大学材料科学与工程系,杭州,310000 |
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| 摘 要： | 本文采用扩展平面波加局域轨道方法和广义梯度近似对钴硅系中Co2Si，CoSi和CoSi：三种不同硅化物的电子结构以及电子能量损失近边结构（ELNEs）进行了理论计算。结果表明计算得到的硅化物中Co的ELNES很好反映了Co在费米能级以上d的未占据态密度分布，其中Co2Si和CoSi2具有金属性质；而CoSi呈现出半金属性质。计算还表明电子能量损失谱仪应具有足够高的能量分辨率（0．2ev），电子能量损失近边结构才能正确反映出钴硅化合物的电子结构特征。
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| 关 键 词： | 钴硅化合物 电子能量损失谱 第一性原理 |
| 文章编号： | 1000-6281（2006）06-0468-04 |
| 收稿时间： | 2006-06-05 |
| 修稿时间： | 2006-06-052006-07-06 |
Theoretical electron energy loss spectroscopy of cobalt silicides |
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| XING Hui,YAO Qiang,SHU Jian,LIU Shao-guang. Theoretical electron energy loss spectroscopy of cobalt silicides[J]. Journal of Chinese Electron Microscopy Society, 2006, 25(6): 468-471 |
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| Authors: | XING Hui YAO Qiang SHU Jian LIU Shao-guang |
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| Affiliation: | 1.School of materials science and engineering, Shanghai Jiaotong University, Shanghai 200030, China;2.Department of materials science and engineering, Zhejiang University, Hangzhou Zhejiang 310000, China |
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| Abstract: | The method of augmented plane waves plus local orbitals with the generalized gradient approximation has been performed to calculate the electronic structure and electron energy loss near edge structure(ELNES) of Co_2Si,CoSi and CoSi_2 cobalt silicides.The results show that the calculated ELNES directly reflect the d unoccupied states above Fermi level of cobalt in cobalt silicides.Co_2Si and CoSi_2 were shown to be of metallic property;while CoSi semi-metallic.It was also shown that only when the energy resolution of the spectrometer is high enough(0.2 eV),ELNES can accurately reflect the electronic structure of cobalt silicides. |
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| Keywords: | cobalt silicides EELS first principles |
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