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

Structural, thermodynamic and electronic properties of zinc-blendeAlN under pressure are investigated by first-principles calculationsbased on the plane-wave basis set. Through the analysis of enthalpyvariation of AlN in the zinc-blende (ZB) and the rock-salt (RS)structures with pressure, we find the phase transition of AlN fromZB to RS structure occurs at 6.7,GPa. By using the quasi-harmonicDebye model, we obtain the heat capacity $C_{V}$, Debye temperature$Th_{rm D}$, Gr"{u}neisen parameter $gamma $ and thermalexpansion coefficient $alpha $. The electronic properties includingfundamental energy gaps and hydrostatic deformation potentials areinvestigated and the dependence of energy gaps on pressure isanalysed.