Charge density distribution of KMnF3 under high pressure

S. Aoyagi, S. Toda, E. Nishibori, Y. Kuroiwa, Y. Ohishi, M. Takata, M. Sakata

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The charge density distributions of KMnF3 under high pressure (0.3, 1.0, 1.7, 2.7, 3.4, 4.0, 4.8, 5.7, and 6.3 GPa) were determined from the synchrotron-radiation powder-diffraction data by the maximum entropy method (MEM). The difference-MEM charge density, which represents deformations from the spherical atomic charge density for each atom, is changed by applying pressure. The excess electrons on the Mn-F bond suggesting a Mn3d-F2p orbital hybridization were found in the difference-MEM charge densities at 0.3 GPa. The excess electrons are localized near Mn nuclei by increasing pressure. Two types of Mn-F bonds were found in the high-pressure tetragonal phase. One is parallel and another is perpendicular to the rotation axis of the F6 octahedra (i.e., c axis). The number of electrons for K, F, and Mn atoms was estimated from the MEM charge densities. The valence statuses of K atom were +1.02e at 0.3 GPa and +0.20e at 6.3 GPa. The valence statuses of F atom were -0.96e at 0.3GPa and -0.60 and -0.77e at 6.3 GPa. On the other hand, the valence status of Mn atom was virtually unchanged with pressure. This fact suggests that the electron charge transfer from F to K atom occurs with increasing pressure.

Original languageEnglish
Article number224102
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
Publication statusPublished - 2008 Dec 1


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