X-ray absorption spectra: K-edges of 3d transition metals,L-edges of 3d and 4d metals,and M-edges of palladium |
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Authors: | JE Müller O Jepsen JW Wilkins |
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Institution: | 1. Materials Science Center, Cornell University, Ithaca, N.Y. 14853, USA |
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Abstract: | The X-ray absorption spectra of the 3d and 4d transition metals have been calculated within the single-particle approximation by a new linearized augmented plane wave method. The spectra, calculated with sharp atomic and band-structure single-particle levels, have been convoluted with a Lorentzian broadening function whose width is the sum of that of the core hole and the excited electrons. Plots are shown for (i) the K-edge fine structures up to at least 100 eV above the edge for Ca, Ti, Cr, Co, Cu, and Zn, (ii) the L2, 3 white lines for Ca, Ti, Cr, Co, and Cu, (iii) the L3 white lines for Sr, Zr, Nb, Ru, Rh, and Pd, and (iv) the M2, 3 and M4,5 spectrum of Pd. Systematic features which depend on the crystal structure and the placement of the Fermi level with conduction band are briefly discussed. |
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