Electronic structure of Ce 5Rh 4Sn 10 from XPS and band structure calculations

• Published in: The European physical journal. B, Condensed matter physics Condensed matter physics, 2008-05, Vol.63 (1), p.1-9
• Main Authors: Gamża, M., Ślebarski, A., Rosner, H.
• Format: Article
• Language: English
• Subjects: Complex Systems; Condensed Matter Physics; Fluid- and Aerodynamics; Physics; Physics and Astronomy; Solid State Physics; Solids and Liquids
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/e2008-00200-4

. We present a combined experimental and theoretical study of the electronic structure for the heavy-fermion antiferromagnet Ce 5 Rh 4 Sn 10 based on X-ray photoemission spectroscopy (XPS) data and ab initio band structure calculations. The Ce core-level XPS spectra point to a stable trivalent configuration of Ce atoms in Ce 5 Rh 4 Sn 10 , consistently with both the magnetic susceptibility data and the results of computational structure optimization. The band structure calculations confirm a magnetic ground state with significant magnetic moments only at the Ce atoms. The qualitatively correct description of Ce 3+ in Ce 5 Rh 4 Sn 10 has been achieved using the LSDA+U approach for the Ce 4f states. The comparison of the theoretical results with experimental XPS valence band spectrum supports their validity. The calculated partial densities of states suggest that there is a variation in binding energy of the occupied 4f states between Ce atoms in nonequivalent crystallographic positions, which is related to the hybridization with Sn states. Finally, the band structure and charge density maps point to the formation of zig-zag chains of the strongly bounded Sn(2), Sn(3) and Rh atoms along the tetragonal axis, whereas Sn(1) shows nearly dispersionless 5s bands.