XANES study of K edges of Fe, Co, Ni, and Se in transition metal selenides. Experiment and comparison with LMTO numerical calculations

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• 作者：Kisiel ; A. ; Zajdel ; P. ; Lee ; P.M. ; Burattini ; E. ; Giriat ; W.
• 关键词：Transition metal selenides ; Band structure ; X-ray absorption ; LMTO
• 刊名：Journal of Alloys and Compounds
• 出版年：1999
• 出版时间：May 5, 1999
• 年：1999
• 卷：286
• 期：1-2
• 页码：61-65
• 全文大小：173 K

文摘

In our study we investigate the transition metal (TM) K-edges as well as Se K ones and compare them with LMTO (linear muffin tin orbital) calculations. We discuss the structure of the edge on the basis of trigonal (not octahedral) coordination of the cation. In the numerical section we show that a quantitatively small difference between experimental anion edges of TM sulphides and selenides is larger in the theoretical DOS which shows larger localisation of electrons (narrower bands). In the experiment this effect is masked by the finite width of an initial state. Also it has been shown that the common pre-peak in cation K edges can be explained on the basis of one electron numerical calculations and thus places this feature above the edge (not under E₀) and does not require symmetry breaking in dipole transition approximation (transition from 1s to d-like DOS).