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Towards a refinement of bonding features in MgO from directional Compton profiles

Abstract : Adhesive properties of metals on oxide substrates, such as MgO, critically depend on the effective covalent character of metal-oxygen. In ionic solids 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.
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https://hal-centralesupelec.archives-ouvertes.fr/hal-02270609
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Submitted on : Monday, August 26, 2019 - 9:57:38 AM
Last modification on : Wednesday, July 1, 2020 - 4:22:03 PM

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C. Fluteaux, Jean-Michel Gillet, Pierre J. Becker. Towards a refinement of bonding features in MgO from directional Compton profiles. Journal of Physics and Chemistry of Solids, 2000, 61 (3), pp.369-373. ⟨10.1016/S0022-3697(99)00319-4⟩. ⟨hal-02270609⟩

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