Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory

Details Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory

2011-12-29

arxiv.org/abs/1112.6342v1

Physical Review B 74, 205102 (2006)

Physics

Condensed Matter

Materials Science

12 pages, 7 figures, 1 table

Scientific paper

10.1103/PhysRevB.74.205102

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

Affiliated with

Also associated with

No associations

Rating

Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-728644