Electronic structure of RMn₂Si₂ (R = Y, La) intermetallics: DFT and XPS studies

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• 作者：Dmitry M. Korotin^a ; ^{dmitry@korotin.name} ; E.V. Rosenfeld^a ; N.V. Mushnikov^a ; E.G. Gerasimov^a ; I.S. Zhidkov^b ; A.I. Kukharenko^b ; L.D. Finkelstein^a ; S.O. Cholakh^b ; E.Z. Kurmaev^a ; ^b
• 关键词：Intermetallics ; Magnetically ordered materials ; Electronic properties ; Computer simulations ; X-ray and gamma-ray spectroscopies
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 February 2017
• 年：2017
• 卷：695
• 期：Complete
• 页码：1663-1671
• 全文大小：1562 K
• 卷排序：695

文摘

DFT calculations and XPS measurements for RMn2Si2 (R = Y, La) were performed. Experimentally observed electronic and magnetic structure is reproduced by calculations. Mn and Si ions form covalent bonding in contrast to R ions. In LaMn2Si2 the Mn d-states are less involved in SiMn and RMn interaction than in YMn2Si2.