Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations
Zhang Wei(张伟)a), Cheng Yan(程艳)a), Zhu Jun(朱俊)a), and Chen Xiang-Rong(陈向荣)a)b)†
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
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 CV, 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.
Received: 01 September 2007
Revised: 14 January 2008
Accepted manuscript online:
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