Z Dridi et al 2003 Semicond. Sci. Technol. 18 850 doi:10.1088/0268-1242/18/9/307
First-principles investigation of lattice constants and bowing parameters in wurtzite AlxGa1−xN, InxGa1−xN and InxAl1−xN alloys
Z Dridi1,2, B Bouhafs1,2 and P Ruterana1
Show affiliationsFirst-principles calculations, by means of the full-potential augmented plane wave method using the local density approximation, were carried out for the structural and electronic properties of the AlxGa1−xN, InxGa1−xN and InxAl1−xN alloys in the wurtzite structure. We have investigated the lattice parameters and band gap energies. The lattice constants a and c are found to change linearly for the AlxGa1−xN alloy, while for both InxGa1−xN and InxAl1−xN alloys the lattice parameters, a, exhibit an upward bowing. The calculated band gap variation for the three alloys exhibit a downward bowing of 0.71 eV, 1.7 eV and 4.09 eV for AlxGa1−xN, InxGa1−xN and InxAl1−xN, respectively.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 9 (September 2003)
Received 9 October 2002, in final form 8 July 2003
Published 8 August 2003
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First-principles investigation of lattice constants and bowing parameters in wurtzite AlxGa1−xN, InxGa1−xN and InxAl1−xN alloys
Z Dridi et al 2003 Semicond. Sci. Technol. 18 850
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