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

物理學系

研究成果: Article › 同行評審

21 引文斯高帕斯（Scopus）

摘要

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.

原文	English
頁（從 - 到）	1459-1463
頁數	5
期刊	Applied Physics A: Materials Science and Processing
卷	81
發行號	7
DOIs	https://doi.org/10.1007/s00339-005-3236-y
出版狀態	Published - 2005 十一月 1

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)

存取文件

10.1007/s00339-005-3236-y

指紋深入研究「First-principles calculation for bowing parameter of wurtzite Al <sub>x</sub>Ga<sub>1-x</sub>N」主題。共同形成了獨特的指紋。

引用此

@article{46afaed512904adea00422a7fa36f0a2,

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.",

author = "Liou, {B. T.} and Yen, {S. H.} and Kuo, {Y. K.}",

year = "2005",

month = nov,

day = "1",

doi = "10.1007/s00339-005-3236-y",

language = "English",

volume = "81",

pages = "1459--1463",

journal = "Applied Physics A: Materials Science and Processing",

issn = "0947-8396",

number = "7",

}

TY - JOUR

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.

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 A: Materials Science and Processing

JF - Applied Physics A: Materials Science and Processing

SN - 0947-8396

IS - 7

ER -