A theoretical study of Compton scattering for MgO. I. Momentum density, Compton profiles, and B-functions

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Abstract
On the basis of augmented-plane-wave band-structure calculations for the insulating compound MgO the authors have calculated the momentum density. Compton profiles, and B(z) functions. In order to derive physical insight from the results they have put much effort into understanding the momentum density in terms of real-space wavefunctions and nearest-neighbour interactions. To this end they performed a backtransformation of the momentum densities into real space, thus obtaining Wannier-like functions. The Compton profile and the B(z) function along (100) are distinctly different from the ones along the other two main directions, and this is also revealed by the experimental results. However, there is a significant discrepancy between the results and experiment for the B(z) function along (100). A similar discrepancy is also observed by another calculation using a different model. The source of this discrepancy is not understood.