Abstract
We present first principles calculations for the electronic and structural properties of GaAsO 4. The calculations were performed within the local density approximation using ab initio pseudopotentials and a planewave basis. We determined the lattice parameters, cohesive energy and bulk modulus by minimizing the total energy of the solid. We find good agreement for the structural properties, within about 1% of experimentally observed values. Our cohesive energy is consistent with other local density calculations for isostructural materials. The predicted value of our bulk modulus, 32.0 GPa, is consistent with recent experimental measurements and the value for similar materials such as AlPO 4. This is in contrast to recent interpretations which have suggested a value half as large. The calculated electronic band structure, partial and total density of states and charge density are also presented.
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