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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
Source PublicationJournal of Alloys and Compounds
ISSN0925-8388
Volume551Pages:672-676
AbstractElastic 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.
description.department[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
KeywordElastic Properties Electronic Structures Ce2o3 Density Functional Theory Density-functional-theory Total-energy Calculations Molecular-dynamics Crystal-structure Cerium Oxide Plane-wave Constants Surfaces Ceo2
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71420
Collection中国科学院金属研究所
Recommended Citation
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.
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