
pmid: 9940361
The self-consistent electronic structure of AlN has been calculated using a first-principles linear-combination-of-atomic-orbitals method. Theoretical values for the lattice constant, internal parameter, bulk modulus, and cohesive energy were determined as well as the pressure-dependent frequency of the A/sub 1/ TO phonon. The charge density has also been calculated and is in good agreement with results from x-ray diffraction experiments which indicate the lack of a distinct bond charge.
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