Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

doi:10.1088/1674-1056/18/3/061

Abstract

Abstract Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C_V, Debye temperature $\varTheta$_D, Grüneisen parameter $\gamma$ and thermal expansion coefficient $\alpha$. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.

Keywords: local density approximation (LDA) thermodynamic properties band structure AlN

Received: 01 September 2007
Revised: 14 January 2008
Accepted manuscript online:

PACS:	71.20.Nr	(Semiconductor compounds)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	65.40.G-	(Other thermodynamical quantities)
	65.40.De	(Thermal expansion; thermomechanical effects)
	65.40.Ba	(Heat capacity)
	61.66.Fn	(Inorganic compounds)

Fund: Project supported by the National Natural Science Foundation of China (Grant No 10776022).

Cite this article:

Zhang Wei(张伟), Cheng Yan(程艳), Zhu Jun(朱俊), and Chen Xiang-Rong(陈向荣) Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations 2009 Chin. Phys. B 18 1207

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