頁籤選單縮合
| 題 名 | Comparison of Electronic and Optical Properties of the α and κ Phases of Alumina Using Density Functional Theory |
|---|---|
| 作 者 | Mousavi, S. J.; Abolhassani, M. R.; Hosseini, S. M.; Sebt, S. A.; | 書刊名 | Chinese Journal of Physics |
| 卷 期 | 47:6 2009.12[民98.12] |
| 頁 次 | 頁862-873 |
| 分類號 | 332.64 |
| 關鍵詞 | |
| 語 文 | 英文(English) |
| 英文摘要 | κ-Al₂O₃ is a metastable phase of alumina. We have investigated the electronic structure and optical properties of κ-Al₂O₃ by a first-principles calculation in the framework of density functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) with three different potentials: the generalized gradient approximation (GGA), the local density approximation (LDA), and the Engle-Vosco approximation (EVA). The results were compared with the stable phase κ-Al₂O₃. Our calculated value for the direct band gap of κ-Al2O3 is 7.2 eV, which is very close to its experimental measurement. A direct band gap of 5.95 is obtained for κ-Al₂O₃ which is about 1.25 eV smaller than that of κ-Al₂O₃. The calculated optical reflectivity, optical conductivity, and electron energy loss spectrum for κ- and κ-Al₂O₃ are similar on the whole, and for κ-Al₂O₃are in excellent agreement with the experimental measurements. |
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