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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 郭光宇 | |
| dc.contributor.author | Chung-Huai Chang | en |
| dc.contributor.author | 張中懷 | zh_TW |
| dc.date.accessioned | 2021-06-13T17:06:15Z | - |
| dc.date.available | 2005-01-31 | |
| dc.date.copyright | 2005-01-31 | |
| dc.date.issued | 2005 | |
| dc.date.submitted | 2005-01-27 | |
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[2] W. Kohn and L. J. Sham, Phys. Rev., 140: 1133A (1965). [3] R. M. Dreizler and E. K. U. Gross, Density Functional Theory, Springer, Berlin (1990& 1991). [4] C. S. Wang, B. M. Klein, and H. Krankaner, Phys. Rev. Lett. 54, 1852 (1985). [5] J. H. Cho and M. Scheffler, Phys. Rev. B 53, 10685 (1996). [6] F. Fulde, Electron Correlations in Molecules and Solids, Springer, Berlin (1991). [7] D. J. Fiolhais, Phys. Rev. B 46, 6671 (1992). [8] O. Medelung, Introduction to solid-state Theory, Translated by B. C. Taylor, Springer (1980). [9] Dario Alfe, February 26, 2001. [10] C. Kittel, Introduction to Solid State Physics 7th edit, J. Weley, New York (1996). [11] J. L. Warren, J. L. Yarnell, G. Dolling, and R. A. Cowley, Phys. Rev. 158, 805 (1967) [12] E. Burkel, Inelastic Scattering of X Rays with very High Energy Resolution, Vol. 125 of Springer Tracts in Modern Physics, Springer, Berlin (1992) (especially pp.61-64). [13] G. Dolling, in Inelastic Scattering of Neutrons in Solids and Liquids, edited by S. Ekland (IAEA, Vienna, 1963), Vol. II p37; G. Nilsson and G. Nelin, Phys. Rev. B 6, 364 (1972) [14] A. D. Corso and S. de Gironcoli, Phys. Rev. B 62, 273 (2001); B. N. Brockhouse, H. E. Abou-Helal, and E. D. Hallman, Solid State Commun 5, 211 (1967). [15] N. Wakabayashi, R. H. Schern, and H. G. Smith, Phys. Rev. B 25, 5122 (1982). [16] D. Autonangeli, M. Krisch, G. Fiquet, D. L. Farber. C. M. Aracne, J. Badro, F. Occelli, and H. Requardt, Phys. Rev. Lett. 93, 215505 (2004). [17] A. D. Corso and S. de Gironcoli, Phys. Rev. B 62, 273 (2001); R. J. Birgenean, J. Cordes, G. Dolling, and A. D. B. Woods, Phys. Rev. 136, A1359 (1964). [18] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [19] L. Vocadlo, D. Alfe, M. J. Gillan, I. G. Wood, J. P. Brodholt, and G. D. Price, nature 424, 536 (2003) [20] P. Soderlind, J. A. Moriarty, and J. M. Willis, Phys. Rev. B 53, 14063 (1996). [21] W. Petry, J. Phys. IV 5, c2-15 (1995); J. Trampenan, et al., Phys. Rev. B 43, 10963 (1991). [22] W. P. Crummett, H. G. Smith, R. M. Nicklow, and N. Wakabayashi, Phys. Rev. B 19, 6028 (1979). [23] H. G. Smith, N. Wakabayashi, W. P. Crummett, R. R. Nickiow, G. H. Lander, and E. S. Fisher, Phys. Rev. Lett. 44, 1612 (1980). [24] C. S. Barett, M. H. Mueller, and R. L. Hittermann, Phys. Rev. 129, 625 (1963). [25] M. E. Manley, G. H. Lander, H. Sinn, A. Alatas, W. L. Hults, R. J. McQueeney, J. L. Smith, and J. Willit, Phys. Rev. B 67, 052302 (2003). [26] G. Y. Guo and H. H. Wang, Chinese Journal of Physic Vol. 38 NO.5, 949 (2000). [27] S. N. Gerd, L. Stixrude and R. E. Cohen, Phys. Rev. B 60, 791 (1999). | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/39175 | - |
| dc.description.abstract | We used force-constant method to study the lattice dynamics of uranium. We performed the uranium phonon dispersion relations with scalar relativistic, on-site coulomb interaction, and spin-orbital coupling calculations. The force-constant method has given very good results for materials with strong covalent bonding (such as diamond) and cubic structures. We predict the structural phase transition of iron in high pressure from imaginary frequencies of phonon dispersions. For uranium, we get better results in [110] and [001] direction in phonon dispersions calculation with on-site coulomb interaction.
In our calculations, we used the Vienna ab-initio simulation package (VASP) based on density-functional theory (DFT) with generalized gradient approximation (GGA) plus projector-augmented wave (PAW) method. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-13T17:06:15Z (GMT). No. of bitstreams: 1 ntu-94-R91222052-1.pdf: 3590349 bytes, checksum: e9f311cd9ea5be422b775fdd2d244899 (MD5) Previous issue date: 2005 | en |
| dc.description.tableofcontents | 1 Introduction ……………………………………………………………………...3
2 Theory and method ………………………………………………………………4 2.1 Many-body system ...……………………………………………………….4 2.1.1 The Born-Oppenheimer approximation ……………………………5 2.1.2 Thomas-Fermi theory ……………………………………………....7 2.2 Density-functional Theory ...………………………………………………12 2.2.1 The Hohenberg-Kohn formulation of density-functional theory …12 2.2.2 The self-consistent Kohn-Sham equation …………………………16 2.2.3 The local density approximation and the generalized gradient approximation ……………………………………………………..21 2.3 Force constant method approach to phonon ………………………………22 2.3.1 Harmonic approximation ………………………………………….22 2.3.2 Solving the equation of motion …………………………………...23 2.3.3 Calculate the force constants and decide the cut-off radius …...….24 2.3.4 Acoustic phonon, sound velocity and elastic constants …………..25 3 Applications of the force-constant method ……………………………………27 3.1 Cubic elements: diamond and silicon ……………………………………..27 3.2 3d transition metals : iron, cobalt, and nickel ……………………………..34 3.2.1 Iron ………………………………………………………………..34 3.2.2 Cobalt .…………………………………………………………….36 3.2.3 Nickel ……………………………………………………………..38 3.3 The stability under high pressure …………………………………………40 3.3.1 The stability of iron under high pressure ………………………….40 3.3.2 The phonon dispersions of cobalt under high pressure …………...43 4 The lattice dynamic of uranium ……………………………………………...…47 4.1 Motivation…………………………………………………………………47 4.2 The structure of α-uranium ………………………………………………..47 4.2.1 Computational detail ……………………………………………...48 4.3 The phonon dispersion relation of uranium ………………………………49 4.3.1 The phonon dispersions of uranium in [010] and [001] direction ...50 4.3.2 Discussions(I) ……………………………………………………..52 4.3.3 The phonon dispersions of uranium in [100] direction …………...53 4.3.4 Discussions(II) …………………………………………………….53 5 Conclusions …………………………………………………………………….55 6 Bibliography ……………………………………………………………………57 | |
| dc.language.iso | zh-TW | |
| dc.title | 以第一原理密度泛函理論研究鈾和其他材料的晶格振動行為 | zh_TW |
| dc.title | Lattice dynamics of uranium and other elements by ab-initio force-constant method:Effect of on-siteU and spin-orbit coupling | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 93-1 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 胡崇德,薛宏中 | |
| dc.subject.keyword | 力常數矩陣,聲子, | zh_TW |
| dc.subject.keyword | phonon,dynamics matrix,forces-constant method, | en |
| dc.relation.page | 59 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2005-01-28 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 物理研究所 | zh_TW |
| 顯示於系所單位： | 物理學系 | |
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