Open AccessTheoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure
Author(s) -
Zhaoyong Jiao,
Yang Ji-Fei,
Xianzhou Zhang,
Ma Shu-Hong,
Yongliang Guo
Publication year - 2011
Publication title -
acta physica sinica
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.117103
Subject(s) - materials science , refractive index , condensed matter physics , band gap , bulk modulus , density functional theory , plane wave , elastic modulus , attenuation coefficient , electronic structure , electronic band structure , density of states , plane wave expansion method , optics , optoelectronics , computational chemistry , chemistry , composite material , physics
The elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure are investigated by using a first-principles ultra-soft pseudo-potential approach of the plane wave based on the density functional theory. The calculated results show the dependences of the elastic constant, the bulk modulus, the young modulus, and the energy gap on the applied pressure, and the results are in good agreement with the experimental and theoretical values. Furthermore, the dielectric function, optical reflectivity, refractive index, absorption coefficient and energy-loss function of GaN are analyzed in terms of the accurately calculated band structure and density of state. The conclusions drawn from the calculations offer theoretical basis for the design and application of GaN.