First-principles simulation of elastic constants and electronic properties of GaN
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
---|---|
Data(s) |
02/03/2016
02/03/2016
2014
|
Resumo |
The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4]. |
Formato |
65-70 |
Identificador |
http://dx.doi.org/10.2174/18779468113036660032 Current Physical Chemistry, v. 4, n. 1, p. 65-70, 2014. 1877-9468 http://hdl.handle.net/11449/135626 10.2174/18779468113036660032 6284168579617066 |
Idioma(s) |
eng |
Relação |
Current Physical Chemistry |
Direitos |
closedAccess |
Palavras-Chave | #GaN #Elastic constant #B3LYP #B3PW #Periodic calculations |
Tipo |
info:eu-repo/semantics/article |