Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory.pdfVIP

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Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory.pdf

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Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory.pdf

Thin Solid Films 621 (2017) 108–130 Contents lists available at ScienceDirect Thin Solid Films journal homepage: /locate/tsf Critical review Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory Martin Magnuson a,?, Maurizio Mattesini b,c a Thin Film Physics Division, Department of Physics, Chemistry and Biology, IFM, Link?ping University, SE-58183 Link?ping, Sweden b Departamento de Física de la Tierra, Astronomía y Astrofísica I, Universidad Complutense de Madrid, Madrid E-28040, Spain c Instituto de Geociencias (CSIC-UCM), Facultad de CC. Físicas, E-28040 Madrid, Spain article info Available online 30 November 2016 Keywords: Nanolaminates Chemical bonding X-ray emission spectroscopy Electronic Structure calculations Elastic and magnetic properties Seebeck measurements abstract This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scienti?c and technological interest and exhibits a combination of metallic and ceramic features. These properties are related to the special crystal structure and bonding characteristics with alternating strong M\\C bonds in high-density MC slabs, and relatively weak M\\A bonds between the slabs. Here, we review the trend and relationship between the chemical bonding, conductivity, elastic and magnetic properties of the MAX phases in comparison to the parent binary MX compounds with the underlying electronic structure probed by polarized X-ray spectroscopy. Spectroscopic studies constitute important tests of the results of state-of-the-art electronic structure density functional theory that is extensively discussed and are generally consistent. By replacing the elements on the M, A, or X-sites in the crystal structure, the corresponding changes in the conductivity, elasticity, magnetism and other material properties make it possible to tailor the cha