Abstract
Adhesive properties of metals on oxide substrates, such as MgO, critically depend on the effective covalent character of metal-oxygen. In ionic solids (J.M. Gillet, P. Becker, G. Loupias, Acta Cryst. A 51 (1995) 405–413) the anisotropy among directional Compton profiles was shown to be strongly dependent upon the iono-covalent character of cohesive interactions. A systematic study of momentum density was thus undertaken for MgO, both experimental and theoretical. Reliable DCPs were obtained at ESRF, anisotropies being in fair agreement with Hartree–Fock calculations. In order to refine coupling parameters among valence orbitals, a three-dimensional (3D) reconstruction of momentum density is necessary. Various approaches are considered: besides spherical harmonics reconstruction, we propose a simple and efficient Gaussian fit of DCPs, followed by an extrapolation to the 3D momentum density. Preliminary results are discussed.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
