Bulk and surface electronic states of MnPSe3 have been investigated by means of X-ray photoemission spectroscopy (XPS), X-ray absorption spectroscopy (XAS), and theoretical calculations. In Mn 2p XPS, the main peak is accompanied by a charge-transfer satellite which is commonly observed in various Mn chalcogenides. The intensity of the charge-transfer satellite is considerably reduced by oxidization of the surface. The multiplet structure of Mn 2p XAS indicates the high spin Mn2+ configuration. The cluster model analyses of the XPS and XAS spectra indicate that the Se 4p-to-Mn 3d charge-transfer energy Δ is negative providing the strong p-d hybridization. The magnetic interaction between the third nearest neighboring Mn spins is enhanced by the smallness of Δ and the unique molecular orbitals of the P2Se6 cluster.
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