STRUCTURAL-PROPERTIES OF ALPHA-BERLINITE (ALPO4)

We present first principles calculations for the structural properties of alpha-berlinite (AlPO4) as a function of pressure. The calculation s were performed within the local density approximation using ab initi o pseudopotentials and a plane-wave basis. We determined the lattice p arameters, cohesive energy, and bulk modulus by minimizing the enthalp y of the solid with respect to lattice parameters. We find good agreem ent, within similar to 2-3% of the experimentally observed values, for the structural properties as a function of pressure.