Experimental and first-principles investigation of the electronic structure anisotropy of Cr 2 AlC

• Published in: Physical review. B, Condensed matter and materials physics Vol. 90; no. 19
• Main Authors: Bugnet, M., Jaouen, M., Mauchamp, V., Cabioc'h, T., Hug, G.
• Format: Journal Article
• Language: English
• Published: American Physical Society 01-11-2014
• Subjects: Condensed Matter; Materials Science; Physics
• ISSN: 1098-0121; 1550-235X
• DOI: 10.1103/PhysRevB.90.195116

The anisotropy of the electronic structure of the MAX phase Cr2AlC has been investigated by electron-energy-loss spectroscopy (EELS) at the C K edge, and x-ray-absorption spectroscopy (XAS) at the Al K, Cr L2,3, and Cr K edges. The experimental spectra were interpreted using either a multiple-scattering approach or a full-potential band-structure method. The anisotropy is found to be small around C atoms because of the rather isotropic nature of the octahedral site, and of the averaging of the empty C p states probed by EELS at the C K edge. In turn, a pronounced anisotropy of the charge distribution around Al atoms is evidenced from polarized XAS measurements performed on textured Cr2AlC sputtered thin films. From the analysis of the XAS data using the multiple-scattering feff code, it is demonstrated that the probed thin film is constituted of 70% (0001) and 30% (10¯13) grains oriented parallel to the film surface. A decomposition of the calculated spectrum in coordination shells allows for the ability to connect XAS fine structures to the Cr2AlC structure. Combining high-resolution data with up-to-date multiple-scattering calculations, it is shown that the crystalline orientations of the grains present in a probe of 100×100 μm2 can be determined from the Cr K edge. Interestingly, it is also revealed that a static disorder is involved in the studied thin films. These findings highlight that, given the overall agreement between experimental and calculated spectra, the Cr2AlC electronic structure is accurately predicted using density functional theory.