Structural properties of α-berlinite (AlPO4)

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