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

B. T. Liou, S. H. Yen, Yen-Kuang Kuo

Research output: Contribution to journalArticle

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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 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.

Original languageEnglish
Pages (from-to)1459-1463
Number of pages5
JournalApplied Physics A: Materials Science and Processing
Volume81
Issue number7
DOIs
Publication statusPublished - 2005 Nov 1

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Bending (forming)
Lattice constants
Energy gap
Band structure

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

Cite this

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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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First-principles calculation for bowing parameter of wurtzite Al xGa1-xN. / Liou, B. T.; Yen, S. H.; Kuo, Yen-Kuang.

In: Applied Physics A: Materials Science and Processing, Vol. 81, No. 7, 01.11.2005, p. 1459-1463.

Research output: Contribution to journalArticle

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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, Yen-Kuang

PY - 2005/11/1

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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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