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 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 | |
| Publication status | Published - 2005 Nov 1 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Materials Science(all)
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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 journal › Article
TY - JOUR
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
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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U2 - 10.1007/s00339-005-3236-y
DO - 10.1007/s00339-005-3236-y
M3 - Article
AN - SCOPUS:24944541948
VL - 81
SP - 1459
EP - 1463
JO - Applied Physics
JF - Applied Physics
SN - 0340-3793
IS - 7
ER -