-
The crystal structure, electronic structure and elastic constants of uranium dioxide are investigated using first-principles calculations, wherein the generalized gradient approximation and Hubbard U terms are used in the framework of density-functional theory. On-site Coulomb interactions with the simplified rotational invariant approach (the Dudarev approach), fully relativistic calculations for the coreflelectrons (repreflented as a pseudopotential), and scalar relativistic approximations for the valence electrons areflemployed to account for the relativistic effects and electron correlation of 5f electrons in UO2. The Hubbard U parameters (Ueff=U-J, U=3.70 eV, J=0.40 eV) are derived by calculating the band gap width of UO2. In addition, the electron density of states calculation suggests that the following value of band gap is appropriate. The calculated lattice constant is 5.54 Å, and the band gap width is 2.17 eV which shows that UO2 is a semiconductor. Its density of states shows that the U 5f orbital contributes to the peaks immediately adjacent to the Fermi level, which agrees with the U 5f2 configuration, while the O 2p orbital plays a dominant role in the bonding band at approximately -6 to -2 eV. Results obtained above have been compared with available experimental data, and also discussed in relation to previous calculations. Above results are better than existing ones gained by others. Analyzing the density of states for different Hubbard U parameters, we find that the Hubbard U parameters can influence the distribution of U 5f electronic orbit.
-
Keywords:
- DFT+U /
- the Hubbard U parameters /
- UO2 /
- property
[1] Burns P C, Ewing R C, Navrotsky A 2012 Science 335 1184
[2] Nerikar P, Watanabe T, Tulenko J S, Phillpot S R, Sinnott S B 2009 J. Nucl. Mater 384 61
[3] Wang J W, Ewing R C, Becker U 2013 Phys. Rev. B 88 024109
[4] Dorado B, Garcia P 2013 Phys. Rev. B 87 195139
[5] Kaur G, Panigrahi P, Valsakumar M C 2013 Modelling Simul. Mater. Sci. Eng. 21 065014
[6] Chen Q Y, Lai X C, Wang X Y, Zhang Y B, Tan S Y 2010 Acta Phys. Sin. 59 4945 (in Chinese) [陈秋云, 赖新春, 王小英, 张永彬, 谭世勇 2010 59 4945]
[7] Pang J W L, Buyers W J L, Chernatynskiy A, Lumsden M D, Larson B C, Phillpot S R 2013 Phys. Rev. Lett. 110 157401
[8] Kotani A, Yamazaki T 1992 Prog. Theor. Phys. Supp. 108 117
[9] Xu C J 2012 M. D. Dissertation (Yantai: Yantai University) (in Chinese) [徐翠娟 2012 硕士学位论文(烟台: 烟台大学)]
[10] Lan J H, Wang L, Li S, Yuan L Y, Feng Y X, Sun W, Zhao Y L, Chai Z F, Shi W Q 2013 J. Appl. Phys. 113 183514
[11] Song C L, Yang Z H, Su T, Wang K K, Wang J, Liu Y, Han G R 2014 Chin. Phys. B 23 057101
[12] Blächl P E 1994 Phys. Rev. B 50 17953
[13] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[14] Cococcioni M, Gironcoli S 2005 Phys. Rev. B 71 035105
[15] Dudarev S L, Botton G A, Savrasov S Y, Szotek Z, Temmerman W M, Sutton A P 1998 Phys. Stat. Sol. 166 429
[16] Tan S H 2009 M. D. Dissertation (Mianyang: China Academy of Engineering Physics) (in Chinese) [谭世勇 2009 硕士学位论文(绵阳: 中国工程物理研究院)]
[17] Schoenes J 1978 J. Appl. Phys. 49 1463
[18] Sanati M, Albers R C, Lookman T, Saxena A 2011 Phys. Rev. B 84 014116
[19] Fritz I J 1976 J. Appl. Phys. 47 4353
-
[1] Burns P C, Ewing R C, Navrotsky A 2012 Science 335 1184
[2] Nerikar P, Watanabe T, Tulenko J S, Phillpot S R, Sinnott S B 2009 J. Nucl. Mater 384 61
[3] Wang J W, Ewing R C, Becker U 2013 Phys. Rev. B 88 024109
[4] Dorado B, Garcia P 2013 Phys. Rev. B 87 195139
[5] Kaur G, Panigrahi P, Valsakumar M C 2013 Modelling Simul. Mater. Sci. Eng. 21 065014
[6] Chen Q Y, Lai X C, Wang X Y, Zhang Y B, Tan S Y 2010 Acta Phys. Sin. 59 4945 (in Chinese) [陈秋云, 赖新春, 王小英, 张永彬, 谭世勇 2010 59 4945]
[7] Pang J W L, Buyers W J L, Chernatynskiy A, Lumsden M D, Larson B C, Phillpot S R 2013 Phys. Rev. Lett. 110 157401
[8] Kotani A, Yamazaki T 1992 Prog. Theor. Phys. Supp. 108 117
[9] Xu C J 2012 M. D. Dissertation (Yantai: Yantai University) (in Chinese) [徐翠娟 2012 硕士学位论文(烟台: 烟台大学)]
[10] Lan J H, Wang L, Li S, Yuan L Y, Feng Y X, Sun W, Zhao Y L, Chai Z F, Shi W Q 2013 J. Appl. Phys. 113 183514
[11] Song C L, Yang Z H, Su T, Wang K K, Wang J, Liu Y, Han G R 2014 Chin. Phys. B 23 057101
[12] Blächl P E 1994 Phys. Rev. B 50 17953
[13] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[14] Cococcioni M, Gironcoli S 2005 Phys. Rev. B 71 035105
[15] Dudarev S L, Botton G A, Savrasov S Y, Szotek Z, Temmerman W M, Sutton A P 1998 Phys. Stat. Sol. 166 429
[16] Tan S H 2009 M. D. Dissertation (Mianyang: China Academy of Engineering Physics) (in Chinese) [谭世勇 2009 硕士学位论文(绵阳: 中国工程物理研究院)]
[17] Schoenes J 1978 J. Appl. Phys. 49 1463
[18] Sanati M, Albers R C, Lookman T, Saxena A 2011 Phys. Rev. B 84 014116
[19] Fritz I J 1976 J. Appl. Phys. 47 4353
Catalog
Metrics
- Abstract views: 7950
- PDF Downloads: 5444
- Cited By: 0
下载:
