Ab-initio study of AlN in zinc-blende and rock-salt phases

Group III-nitrides are of great interest in both fundamental sciences and technical application. Most of the common nitrides are well known as hard and wide band gap semiconductor materials. In general they have been studied in zinc-blende and wurtzite phases. In this paper, we focus our attention to structural, electronic, phase transition and elastic properties of aluminum nitride (AlN) in zinc-blende and rock-salt phases. A little work has been reported either theoretically or experimentally on elastic and electronic properties of AlN; especially in RS phase. All the calculations are performed using the full-potential linearized augmented plane-wave approach plus local orbitals within the framework of density functional theory as implemented in the Wien2k code. The generalized gradient approximation based on the Perdew–Burke–Ernzerhof is used for the exchange and correlation functional. We determine the full set of first order elastic constants, C11, C12 and C44 at zero pressure to confirm the mechanical stability and hardness, which have not been established either experimentally or theoretically for RS phase. In the study obvious phase transition from ZB phase to RS phase due to pressure effect has been obtained at 12.75 GPa.

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