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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:[物理學系] 期刊論文

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