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

Abstract

Abstract. We present a combined experimental and theoretical study of the electronic structure for the heavy-fermion antiferromagnet Ce5Rh4Sn10 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 Ce5Rh4Sn10, 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 Ce5Rh4Sn10 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.PACS. 79.60.-i Photoemission and photoelectron spectra -71.20.Lp Intermetallic compounds -71.27.+a Strongly correlated electron systems; heavy fermions

Surface Characterization and Photoluminescence Properties of Ce3+,Eu Co-Doped SrF2 Nanophosphor

“…The 3 d shake-down peaks behave the same as the 3d spin-orbit splitting peaks but they are a result from the 3d 9 f 2 final state. Therefore, the SD peaks can be assigned to the 3 d 3 / 2 and 3 d 5 / 2 XPS peaks with 4f 2 final states and this is in accordance with previous work done in Ce [25,26]. The shoulder peaks marked as A is related to the F KLL Auger electron peak.…”

“…The strong peaks correspond to the photoemission from the Ce 3+ 3 d state. Due to the spin-orbit interaction, the Ce 3+ 3 d photoemission peak consisted of two peaks that are assigned to the 3 d 3 / 2 and 3 d 5 / 2 peaks with 4f 1 final states, with an intensity ratio I(3 d 5 / 2 ) / I(3 d 3 / 2 ) = 3 / 2 [22,25,26]. The spin-orbit splitting value ( ≈ 18.15 eV) is in good agreement with the estimated value ( ≈ 18.10 eV).…”

“…These peaks originate from the screening of the 3 d level by valence band electrons to the 4 f states [22]. This is possible due to hybridization of the Ce 4 f level with the conduction band states [26]. In the photoemission nomenclature, these peaks are a result from what is called, shake-down process [22].…”

Electronic structure and thermodynamic properties of Ce3Rh4Sn13and La3Rh4Sn13

“…Details of the method have been described elsewhere [32]. The same procedure has been applied for both La 3 Rh 4 Sn 13 and Ce 3 Rh 4 Sn 13 .…”

Electronic structure of the heavy fermion superconductor Ce2PdIn8: Experiment and calculations

“…The partial DOS due to the Ce 4f states forms two narrow peaks in the vicinity of E F , which is a characteristic feature of similar systems probed by the LDA/GGA methods (see, e.g., Refs. [24,45]. Figure 2a shows the comparison between the experimental XPS valence band spectrum and the spectrum calculated within the GGA framework.…”