XANES analysis of ZnSe ternary compounds with transition metals (TM): experimental and theoretical LMTO studies

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• 作者：Kisiel ; A. ; Lee ; P.M. ; Czarnecka-Such ; E. ; Zimnal-Starnawska ; M. ; Burattini ; E. ; Giriat ; W.
• 关键词：Ternary compounds ; Transition metal zinc selenides ; LMTO calculations ; 78.70.Dm ; 71.25.Tn
• 刊名：Journal of Alloys and Compounds
• 出版年：1999
• 出版时间：March 4, 1999
• 年：1999
• 卷：284
• 期：1-2
• 页码：1-9
• 全文大小：471 K

文摘

Experimental studies of X-ray absorption near edge structure (XANES) in ternary compounds of ZnSe with transition metals (TM) (where TM=Ti, V, Cr, Co and Ni) for Se and Zn K edges have been carried out and compared with the absorption edge of pure ZnSe. This comparison for Se and Zn K edges shows similar behaviour of these edges, respectively, versus number of 3d electrons in the TM. These results were compared with the electron densities of states (DOS) in the conduction band obtained from theoretical LMTO calculations for an ordered ferromagnetic phase of ZnTMSe (25 % TM content). In particular the p-like DOS for ZnMnSe, ZnFeSe and other ZnTMSe around Zn and Se ions were compared in an energy range close to the Fermi level. For the Se edge, very good agreement between theoretical estimates and the experimental analysis was obtained. It has been shown that for both Se and Zn absorption edges the addition of TM to the pure ZnSe host crystal causes additional features, apart from the interaction with the valence band, in the forbidden gap of ZnSe (deep donors and acceptor states), as well as an additional contribution in the conduction band. The energy positions of these features depend on the number of TM 3d electrons and can be composed in two sequences Ti, V, Cr, and Ni, Co, Fe, respectively. The hybridized contribution of Mn 3d states around Se and Zn ions are immersed deeper in the conduction band than for other TMs.