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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.
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Keywords:
- local-spin density approximation +U /
- UO2 /
- optical properties /
- electronic structure
[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 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 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 53 0214]
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[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 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 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 53 0214]
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