Elastic and electronic properties of Ce2O3 from first principles

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	Elastic and electronic properties of Ce2O3 from first principles
	Z. W. Niu; Y. Cheng; X. R. Chen; K. Xu; G. F. Ji
	2013
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	551 页码:672-676
摘要	Elastic and electronic properties of Ce2O3 have been investigated by performing calculations using the local-density approximation plus U (LDA + U) scheme in the frame of density functional theory (DFT). The strong on-site Coulomb repulsion of the localized Ce 4f electrons is amended by the LDA + U formalism, showing that Ce2O3 is quite sensitive to the change of U; the optimized choice of U is 6 eV. The calculated lattice constants, insulating gap, and bulk modulus agree well with the available experimental and other theoretical data. Moreover, the anisotropies, the compressional and shear wave velocities, Young's modulus, Poisson's ratio, as well as the Debye temperature have been calculated for U = 0, 2, 4 and 6 eV. It has been found that the elastic constants, bulk modulus, shear modulus, acoustic velocities, and Debye temperature of Ce2O3 are consistently decreasing upon increasing the U value. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[niu, zhen-wei ; cheng, yan ; chen, xiang-rong ; xu, kai] sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [ji, guang-fu] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. ; cheng, y (reprint author), sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. ; ycheng@scu.edu.cn
关键词	Elastic Properties Electronic Structures Ce2o3 Density Functional Theory Density-functional-theory Total-energy Calculations Molecular-dynamics Crystal-structure Cerium Oxide Plane-wave Constants Surfaces Ceo2
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71420
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. W. Niu,Y. Cheng,X. R. Chen,et al. Elastic and electronic properties of Ce2O3 from first principles[J]. Journal of Alloys and Compounds,2013,551:672-676.
APA	Z. W. Niu,Y. Cheng,X. R. Chen,K. Xu,&G. F. Ji.(2013).Elastic and electronic properties of Ce2O3 from first principles.Journal of Alloys and Compounds,551,672-676.
MLA	Z. W. Niu,et al."Elastic and electronic properties of Ce2O3 from first principles".Journal of Alloys and Compounds 551(2013):672-676.