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NCUEIR > College of Science > Department of Physics > Periodical Articles > Item 987654321/12472

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/12472

Title:	First-principles Calculation for Bowing Parameter of Wurtzite AlxGa1-xN
Authors:	Liou, B. T.;Yen, S. H.;Kuo, Yen-Kuang
Contributors:	物理學系
Date:	2005-11
Issue Date:	2012-07-19T01:47:23Z
Publisher:	SpringerLink
Abstract:	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.
Relation:	Applied Physics A: Materials Science & Processing, 81(7): 1459-1463
Appears in Collections:	[Department of Physics] Periodical Articles

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