Electronic structure and chemical bonding in Ti2 AlC investigated by soft x-ray emission spectroscopy

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Abstract

The electronic structure in the new transition-metal carbide Ti4SiC3<br />has been investigated by bulk-sensitive soft x-ray emission spectroscopy<br />and compared to the well-studied Ti3SiC2 and TiC systems. The measured<br />high-resolution Ti L, C K, and Si L x-ray emission spectra are discussed<br />with ab initio calculations based on density-functional theory including<br />core-to-valence dipole matrix elements. The detailed investigations<br />of the Ti-C and Ti-Si chemical bonds provide increased understanding<br />of the physical properties of these nanolaminates. A strongly modified<br />spectral shape is detected for the intercalated Si monolayers due<br />to Si 3p hybridization with the Ti 3d orbitals. As a result of relaxation<br />of the crystal structure and the charge-transfer from Ti (and Si)<br />to C, the strength of the Ti-C covalent bond is increased. The differences<br />between the electronic and crystal structures of Ti4SiC3 and Ti3SiC2<br />are discussed in relation to the number of Si layers per Ti layer<br />in the two systems and the corresponding change of materials properties.<br />

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Magnuson, M., Wilhelmsson, O., Palmquist, J. P., Jansson, U., Mattesini, M., Li, S., … Eriksson, O. (2006). Electronic structure and chemical bonding in Ti2 AlC investigated by soft x-ray emission spectroscopy. Physical Review B - Condensed Matter and Materials Physics, 74(19). https://doi.org/10.1103/PhysRevB.74.195108

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