First-principle studies of phonons and thermal properties of AlN in wurtzite structure

Abstract

We calculate the band structure, density of states, phonon dispersions and thermodynamic properties of wurtzite Aluminum nitride (AlN) using the local density approximation (LDA) and the generalized gradient approximation (GGA). The results show that wurtzite AlN is a direct gap semiconductor. The phonon, dielectric, and thermodynamic properties are discussed in detail. The calculated values are in agreement with available experimental data.