Electronic Structure of gamma-Ce and Cerium Oxides: First-Principles Calculations and UPS Measurement

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	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
	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.