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First-principles calculation for bowing parameter of wurtzite AlxGa1-xN

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Abstract

Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy 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 Å for the a lattice constant and 0.125±0.009 Å 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.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Hsiu** Institute of Technology, Taichung, 412, Taiwan

    B.-T. Liou

  2. Department of Physics, National Changhua University of Education , Changhua, 500, Taiwan

    S.-H. Yen & Y.-K. Kuo

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  1. B.-T. Liou
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  2. S.-H. Yen
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  3. Y.-K. Kuo
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Correspondence to B.-T. Liou.

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PACS

71.15.-m; 71.20.Nr; 81.05.Ea

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Liou, BT., Yen, SH. & Kuo, YK. First-principles calculation for bowing parameter of wurtzite AlxGa1-xN. Appl. Phys. A 81, 1459–1463 (2005). https://doi.org/10.1007/s00339-005-3236-y

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