Study of the electron density in MgO, (Mg_(0.963)Fe_(0.037))O and Cu_2O by the maximum entropy method and multipole refinements: comparison between methods

摘要

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 formation (Laplacian and eigenvalues of the Hessian matrix of the electron density at the critical points). The cases of MgO, (Mg, Fe)O and Cu_2O 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 multiple formalism along the most representative crystallographic directions contribute to elucidating the comparison between approaches.