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UO2的电子结构及光学性质的第一性原理研究

陈秋云 赖新春 王小英 张永彬 谭世勇

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UO2的电子结构及光学性质的第一性原理研究

陈秋云, 赖新春, 王小英, 张永彬, 谭世勇

First-principles study of the electronic structure and optical properties of UO2

Chen Qiu-Yun, Lai Xin-Chun, Wang Xiao-Ying, Zhang Yong-Bin, Tan Shi-Yong
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  • 采用局域自旋密度近似 (LSDA)和有效库仑相关能 (U) 方法研究了UO2的晶格参数、能带结构和光学常数. 计算得到的UO2晶体的晶格常数为5.40 ?,带隙宽度为1.82 eV,正确预测了UO2的反铁磁性半导体基态性质. 能带结构和介电函数的分析结果表明,铀的6d电子在晶体场中发生劈裂形成两个能级,与实验结果较为符合.
    The electronic structure and optical properties of UO2 are investigated using the first principles density functional method within local-spin density approximation (LSDA), and the Coulomb correlation energy (U) is used to calculate the lattice constant, energy band structure and optical properties of UO2. The calculated lattice constant is 5.40 ?, and the band gap is 1.82 eV. We succeeded in predicting the correct anti-ferromagnetic insulating ground state of uranium dioxide. By analyzing the energy structure and dielectric function, we find that in uranium ions the 6d band splits into two sub-bands, which is in agreement with experimental results.
    • 基金项目: 中国工程物理研究院科学技术发展基金(批准号: 2009B0301037)资助的课题.
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    Allred D D, Squires M B, Turley R S, Cash W, Shipley A 2002 Conference on X-Ray Mirrors, Crystals and Multilayers Seattle, Washington, July 10—11, 2002 p212

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    Artioukov I A, Fechtcheko R M, Udovskii A L, Uspenskii Yu A, Vinogradov A V 2004 Nucl. Instrum. Meth. A 517 372

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    Oliphant D 2000 M. S. Thesis (Provo: Brigham Young University) 63

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    Artioukov I A, Chefonov O V, Gilev O N 2007 Nucl. Instrum. Meth. A 575 249

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    Petit T, Lemaignan C, Jollet F, Bigot B, Pasturel A 1998 Philos. Mag. B 77 779

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    Freyss M, Petit T, Crocombette J P 2005 J. Nucl. Mater. 347 44

    [9]

    Konstantin N K, Gustavo E S, Richard L M 2002 Phys. Rev. Lett. 89 266402

    [10]

    Crocombette J P, Jollet P, Nga L T, Petit T 2001 Phys. Rev. B 64 104107

    [11]

    Nerikar P, Watanabe T, Tulenko J, Phillpot S R, Sinnott S 2009 J.Nucl.Mater.B 384 61

    [12]

    Segall M D, Lindan P J D, Probert M J , Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2127

    [13]

    Dudarev S L, Manh D N, Sutton A P 1997 Philos. Mag. B 75 613

    [14]

    Gupta F, Brillant G, Pasturel A 2007 Philos. Mag. 87 2561

    [15]

    Xing H Y, Fang G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 455 (in Chinese) [邢海英、范广涵、章 勇、赵德刚 2009 物理学报 58 455]

    [16]

    Peng L P, Xu L, Yin J W 2007 Acta Phys. Sin. 56 1585 (in Chinese) [彭丽萍、徐 凌、尹建武 2007 物理学报 56 1585]

    [17]

    Wang Y X, Wang C L, Zhong W L, Zhao M L, Li J C, Xue X Y 2004 Acta Phys. Sin. 53 0214 (in Chinese) [王渊旭、王春雷、钟维烈、赵明磊、李吉超、薛旭艳 2004 物理学报 53 0214]

  • [1]

    Sari C, Benedict U, Blank H 1970 J. Nucl. Mater. 35 267

    [2]

    Allred D D, Squires M B, Turley R S, Cash W, Shipley A 2002 Conference on X-Ray Mirrors, Crystals and Multilayers Seattle, Washington, July 10—11, 2002 p212

    [3]

    Artioukov I A, Fechtcheko R M, Udovskii A L, Uspenskii Yu A, Vinogradov A V 2004 Nucl. Instrum. Meth. A 517 372

    [4]

    Oliphant D 2000 M. S. Thesis (Provo: Brigham Young University) 63

    [5]

    Artioukov I A, Chefonov O V, Gilev O N 2007 Nucl. Instrum. Meth. A 575 249

    [6]

    Schoenes J 1978 J. Appl. Phys. 3 1463

    [7]

    Petit T, Lemaignan C, Jollet F, Bigot B, Pasturel A 1998 Philos. Mag. B 77 779

    [8]

    Freyss M, Petit T, Crocombette J P 2005 J. Nucl. Mater. 347 44

    [9]

    Konstantin N K, Gustavo E S, Richard L M 2002 Phys. Rev. Lett. 89 266402

    [10]

    Crocombette J P, Jollet P, Nga L T, Petit T 2001 Phys. Rev. B 64 104107

    [11]

    Nerikar P, Watanabe T, Tulenko J, Phillpot S R, Sinnott S 2009 J.Nucl.Mater.B 384 61

    [12]

    Segall M D, Lindan P J D, Probert M J , Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2127

    [13]

    Dudarev S L, Manh D N, Sutton A P 1997 Philos. Mag. B 75 613

    [14]

    Gupta F, Brillant G, Pasturel A 2007 Philos. Mag. 87 2561

    [15]

    Xing H Y, Fang G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 455 (in Chinese) [邢海英、范广涵、章 勇、赵德刚 2009 物理学报 58 455]

    [16]

    Peng L P, Xu L, Yin J W 2007 Acta Phys. Sin. 56 1585 (in Chinese) [彭丽萍、徐 凌、尹建武 2007 物理学报 56 1585]

    [17]

    Wang Y X, Wang C L, Zhong W L, Zhao M L, Li J C, Xue X Y 2004 Acta Phys. Sin. 53 0214 (in Chinese) [王渊旭、王春雷、钟维烈、赵明磊、李吉超、薛旭艳 2004 物理学报 53 0214]

计量
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  • PDF下载量:  1054
  • 被引次数: 0
出版历程
  • 收稿日期:  2009-08-22
  • 修回日期:  2009-10-25
  • 刊出日期:  2010-07-15

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