Thermodynamics of wurtzite GaN from first-principle calculation |
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Authors: | Huan-You Wang Hui Xu Tie-Tie Huang Chao-Sheng Deng |
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Institution: | (1) Department of Physics, Central South University, Changsha, 410083, P.R. China;(2) Department of Physics, Xiangnan University, Chenzhou, 423000, P.R. China |
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Abstract: | 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. |
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Keywords: | 65 40 De Thermal expansion thermomechanical effects 62 20 Dc Elasticity elastic constants 63 20 -e Phonons in crystal lattices |
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