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題名: | First-principles Calculation for Bowing Parameter of Wurtzite AlxGa1-xN |
作者: | Liou, B. T.;Yen, S. H.;Kuo, Yen-Kuang |
貢獻者: | 物理學系 |
日期: | 2005-11
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上傳時間: | 2012-07-19T01:47:23Z
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出版者: | SpringerLink |
摘要: | Numerical calculation based on first-principles is applied to study the structural characteristics and the bandenergy properties of wurtzite AlxGa1−xN. The lattice constants obtained from the equilibrium energy are larger than those obtained from the Vegard’s law. The deviation parameter is 0.040±0.005 °A for the a lattice constant and 0.125±0.009 °A for the c lattice constant. The band gap energy is overestimated with the Vegard’s law. The bowing parameter of direct (indirect) band gap energy of 0.752±0.069 eV (0.889±0.057 eV) is obtained with the equilibrium lattice constants, and 0.352± 0.046 eV (0.271±0.056 eV) is obtained with the lattice constants derived from the Vegard’s law. |
關聯: | Applied Physics A: Materials Science & Processing, 81(7): 1459-1463 |
顯示於類別: | [物理學系] 期刊論文
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