Thermodynamics of wurtzite GaN from first-principle calculation

Huan-You Wang (), Hui Xu, Tie-Tie Huang and Chao-Sheng Deng

The European Physical Journal B: Condensed Matter and Complex Systems, 2008, vol. 62, issue 1, 39-43

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. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Keywords: 65.40.De Thermal expansion; thermomechanical effects, 62.20.Dc Elasticity, elastic constants, 63.20.-e Phonons in crystal lattices, (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1140/epjb/e2008-00121-2

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