4f準位三重占有を考慮した,Ce化合物XPS内殻スペクトルのモデル計算

概要

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We have calculated XPS core-level spectral functions of Ce compounds in a simplified version of the Gunnarsson-Schonhammer calculation based on the single-impurity model of Anderson. By assuming that the band of valence states has an infinitely narrow width, this approach involves only a simple calculation. A 4f3 configuration as well as 4f0, 4f1, and 4f2 configurations is taken account of as a basis set in this calculation. This model reproduces qualitatively the main features of XPS 3d spectra in La compounds, when a value of about 10eV is chosen for the single-particle energy ε of 4f state. It also predicts a new final state which has enough weight to be observed and is composed of the sizable 4f1, 4f2, and 4f3 configurations, when the value of ε is of the order of -1eV, corresponding to Ce systems. This implies that this final state might play an important role to form a shoulder that is observed at the high-energy side of the most intense peak in some of the Ce compounds but has been neglected so far. In addition, it is inferred from this calculation that the strong 4f1- 4f3 mixing forms the most intense peak
群馬大学教育学部の論文