Thermodynamics of wurtzite GaN from first-principle calculation
Department of Physics, Central South University, Changsha, 410083, P.R. China
2 Department of Physics, Xiangnan University, Chenzhou, 423000, P.R. China
Corresponding author: a email@example.com
Published online: 21 March 2008
The density function perturbation theory (DFPT) is employed to study the linear thermal expansion and heat capacity at constant pressure (with the quasiharmonic approximation) for wurtzite GaN. The calculated results of linear thermal expansion coefficient and heat capacity at constant pressure are compared with the available experimental data in a wide temperature range. Generally these properties calculated agree well with experimental data except at high temperature, thus it suggests the thermal expansion and heat capacity can be well calculated from this first-principle approach.
PACS: 65.40.De – Thermal expansion; thermomechanical effects / 62.20.Dc – Elasticity, elastic constants / 63.20.-e – Phonons in crystal lattices
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008