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Chin. Phys. B, 2009, Vol. 18(3): 1207-1213    DOI: 10.1088/1674-1056/18/3/061
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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.
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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