First-principles calculation for bowing parameter of wurtzite Al xGa1-xN

B. T. Liou; S. H. Yen; Y. K. Kuo

doi:10.1007/s00339-005-3236-y

First-principles calculation for bowing parameter of wurtzite Al _xGa_1-xN

B. T. Liou, S. H. Yen, Y. K. Kuo

Department of Physics

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al _xGa_1-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.

Original language	English
Pages (from-to)	1459-1463
Number of pages	5
Journal	Applied Physics A: Materials Science and Processing
Volume	81
Issue number	7
DOIs	https://doi.org/10.1007/s00339-005-3236-y
Publication status	Published - 2005 Nov 1

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)

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title = "First-principles calculation for bowing parameter of wurtzite Al xGa1-xN",

abstract = "Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al xGa1-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 {\AA} for the a lattice constant and 0.125±0.009 {\AA} 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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T1 - First-principles calculation for bowing parameter of wurtzite Al xGa1-xN

AU - Liou, B. T.

AU - Yen, S. H.

AU - Kuo, Y. K.

PY - 2005/11/1

Y1 - 2005/11/1

N2 - Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al xGa1-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.

AB - Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al xGa1-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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