Electronic Structure of gamma-Ce and Cerium Oxides: First-Principles Calculations and UPS Measurement | |
Shi, P ; Luo, LZ ; Huang, L ; Ao, BY ; Bai, B ; Wang, XL | |
刊名 | RARE METAL MATERIALS AND ENGINEERING
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2010 | |
卷号 | 39页码:391 |
关键词 | DENSITY APPROXIMATION BAND PRESSURE SPECTRA METALS STATES |
ISSN号 | 1002-185X |
通讯作者 | Shi, P: Natl Key Lab Surface Phys & Chem, Mianyang 621907, Peoples R China. |
中文摘要 | The electronic structure of gamma-Ce and cerium oxides (CeO(2) and Ce(2)O(3)) were calculated in the framework of the LSDA+U and PAW implementations of density functional theory. In addition, the surface structure and oxides transformation of gamma-Ce during its oxidation process were determined by UPS technique. The results show that the typical strongly-correlated electronic systems gamma-Ce metal and cerium oxides can be correctly described in the LSDA+U scheme because Hubbard modified term U is taken into consideration. Moreover, the most notable character in the process of cerium oxidation is the transformation of 4f electron from localization to delocalization. |
收录类别 | SCI |
语种 | 中文 |
公开日期 | 2013-09-17 |
内容类型 | 期刊论文 |
源URL | [http://ir.iphy.ac.cn/handle/311004/37181] ![]() |
专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
推荐引用方式 GB/T 7714 | Shi, P,Luo, LZ,Huang, L,et al. Electronic Structure of gamma-Ce and Cerium Oxides: First-Principles Calculations and UPS Measurement[J]. RARE METAL MATERIALS AND ENGINEERING,2010,39:391. |
APA | Shi, P,Luo, LZ,Huang, L,Ao, BY,Bai, B,&Wang, XL.(2010).Electronic Structure of gamma-Ce and Cerium Oxides: First-Principles Calculations and UPS Measurement.RARE METAL MATERIALS AND ENGINEERING,39,391. |
MLA | Shi, P,et al."Electronic Structure of gamma-Ce and Cerium Oxides: First-Principles Calculations and UPS Measurement".RARE METAL MATERIALS AND ENGINEERING 39(2010):391. |
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