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http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/39175
標題: | 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 Lattice dynamics of uranium and other elements by ab-initio force-constant method:Effect of on-siteU and spin-orbit coupling |
作者: | Chung-Huai Chang 張中懷 |
指導教授: | 郭光宇 |
關鍵字: | 力常數矩陣,聲子, phonon,dynamics matrix,forces-constant method, |
出版年 : | 2005 |
學位: | 碩士 |
摘要: | 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. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/39175 |
全文授權: | 有償授權 |
顯示於系所單位: | 物理學系 |
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