### Abstract

Numerical calculation based on first-principles is applied to study the structural characteristics and the band-energy properties of wurtzite Al _{x}Ga_{1-x}N. 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)

### Cite this

_{x}Ga

_{1-x}N.

*Applied Physics A: Materials Science and Processing*,

*81*(7), 1459-1463. https://doi.org/10.1007/s00339-005-3236-y

}

_{x}Ga

_{1-x}N',

*Applied Physics A: Materials Science and Processing*, vol. 81, no. 7, pp. 1459-1463. https://doi.org/10.1007/s00339-005-3236-y

**First-principles calculation for bowing parameter of wurtzite Al _{x}Ga_{1-x}N.** / Liou, B. T.; Yen, S. H.; Kuo, Yen-Kuang.

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.

UR - http://www.scopus.com/inward/record.url?scp=24944541948&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=24944541948&partnerID=8YFLogxK

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 -

_{x}Ga

_{1-x}N. Applied Physics A: Materials Science and Processing. 2005 Nov 1;81(7):1459-1463. https://doi.org/10.1007/s00339-005-3236-y