Electronic structure of high pressure phase of AlN

Abstract

Results of ab initio Hartree–Fock calculations for the electronic structure of aluminum nitride in the (high-pressure) rocksalt phase are reported. In the rocksalt phase, the calculated lattice constant is 3.982 Å with the bulk modulus of 329 GPa. The band structure is predicted to be indirect at the X point with a gap of 8.9 eV. In this phase, the bonding is shown to be essentially ionic between Al and N. The direct gap shows a stronger linear dependence on pressure with a pressure derivative of 68 meV/GPa compared to that of the indirect gap with a pressure derivative of 31.7 meV/GPa.