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题名: Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations
作者: Shi HL;  Zhang P;  Li SS;  Sun B;  Wang BT
发表日期: 2009
摘要: The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.
KOS主题词: Elasticity
刊名: PHYSICS LETTERS A
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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Shi HL ; Zhang P ; Li SS ; Sun B ; Wang BT .Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations ,PHYSICS LETTERS A,2009 ,373(39):3577-3581
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