Electronic structure of high pressure phase of AIN

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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 A 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. © 1993, Materials Research Society. All rights reserved.

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Journal of Materials Research