Ab initio study of the x-ray edge in alkali metals and alloys
An ab initio model is developed for calculating the approximate electronic structure of local excited states in alkali metals and alloys. Core excitations of Na and K metals are calculated along with core impurity excitations of K in Li and Rb in Li. Unrestricted Hartree-Fock method is used in conjunction with pseudopotentials, cluster theory, and Rayleigh-Schrödinger many-body perturbation theory to yield a spectroscopic accuracy of 0.1 eV when compared to experiment. Local resonance states below the interband threshold are found in the (n-1)p5s2 excited configurations in Na and K metals. Similar states are not found for the analogous excited configurations in dilute alloys of K in Li and Rb in Li. These results suggest that electron-hole pair interactions dominate the x-ray absorption process in pure alkali metals. Results are contrasted with current models for the enhancement of x-ray absorption. © 1989 The American Physical Society.
Physical Review B
Ab initio study of the x-ray edge in alkali metals and alloys.
Physical Review B,
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