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Structural properties of α-berlinite (AlPO4)

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We present first principles calculations for the structural properties of α-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 ∼2–3% of the experimentally observed values, for the structural properties as a function of pressure.

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Received: 3 January 1997 / Revised, accepted: 16 April 1997

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Christie, D., Chelikowsky, J. Structural properties of α-berlinite (AlPO4). Phys Chem Min 25, 222–226 (1998).

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