Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the maximum entropy method and multipole refinements: comparison between methods |
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| Authors: | M. Merli A. Pavese M. Ranzini |
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| Affiliation: | (1) National Research Council, Centro di Studio per la Cristallochimica e Cristallografia, Via Ferrata 1-27100 Pavia, Italy, IT;(2) National Research Council, IDPA, Section of Milan, Via Mangiagalli 34-20133 Milano, Italy, IT;(3) Dipartimento Chimica Fisica-Università degli Studi di Pavia, Via U. Bassi 16-27100 Pavia, Italy, IT |
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| Abstract: | The electron densities determined by the maximum entropy method and by the multipole refinement approach are compared with each other, in terms of some topological properties according to the Bader formalism (Laplacian and eigenvalues of the Hessian matrix of the electron density at the critical points). The cases of MgO, (Mg,Fe)O and Cu2O are examined. The best agreement is observed for the critical points along the Mg–O, (Mg,Fe)–O and Cu–O directions, whereas larger discrepancies occur at the other critical points. Plots of the electron densities generated by the maximum entropy method and the multipole formalism along the most representative crystallographic directions contribute to elucidating the comparison between approaches. Received: 3 July 2001 / Accepted: 7 March 2002 |
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| Keywords: | Electron density Maximum entropy Multipole refinements Periclase Cuprite |
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