Abstract

The projected density of states (DOS) for the ground and excited states of boron in MgB2 hasbeen calculated using the augmented plane wave plus local orbital method. The core-holeinteraction is found to have a significant effect on the B pxpystates, but has little effect on the more metallic B pzstates. The unoccupied B pxpyDOS near the Fermi level decreases as a function of core-hole strength. Comparisonswith experimental electron energy loss spectra of the B K edge show that a simulationwith half a core hole provides the best approximation to the final states in MgB2.

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