Electronic structure ofRAuSn(R=Sc, Ce, Gd, Er, and Lu) investigated with x-ray photoelectron spectroscopy and band structure calculati

Abstract

We have investigated the electronic structure of the intermetallic compounds ScAuSn, CeAuSn, GdAuSn, ErAuSn, and LuAuSn using x-ray photoelectron spectroscopy and band structure calculations. We find good general agreement between the experimental and calculated valence band spectra, provided that the spin-orbit interaction in the Au bands as well as correlation effects in the open rare-earth 4f shell are included in the calculations. The rare-earth 4f and Au 5d have well identified spectral features far away from the Fermi level. The spectral weight in the vicinity of the Fermi level is built up of mainly Au/ Sn sp and rare-earth spd bands. We find an extremely low or vanishing spectral weight at the Fermi level for ScAuSn and LuAuSn, consistent with their semiconducting behavior as revealed by temperature dependent resistivity measurements.

Electronic structure ofSrPt4Ge12: Combined photoelectron spectroscopy and band structure study

“…We would like to note that the main peak of the calculated Pt 5d DOS is positioned at a some- what lower binding energy than that of the experimental difference spectrum. Similar small deviations have been observed in other intermetallic materials 23,24 and can be attributed to the inherent limitations of mean-field methods like the LDA to calculate the dynamic response of a system. Figure 5 shows the difference of the spectrum taken at 190 eV and the rescaled spectrum at 700 eV.…”

Review on magnetic and related properties of RTX compounds

“…The electronic structure studied by XPS measurements and calculated ones were found in agreement in RAuSn (R=Sc, Ce, Gd, Er, Au) [533]. The results shows that R 4f and Au 5d…”

“…well defined identified spectral features far away from the Fermi level [533]. It has been observed that spectral weight in the vicinity of the Fermi level is mainly contributed by Au/Sn sp and R spd bands [533].…”

“…It has been observed that spectral weight in the vicinity of the Fermi level is mainly contributed by Au/Sn sp and R spd bands [533]. Band structure calculations performed for GdAuSn show a pseudogap at the Fermi level [534].…”

Analysis of Electronic Structures and Chemical Bonding of Metal‐rich Compounds. 2. Presence of Dimer (T–T)4– and Isolated T2– Anions in the Polar Intermetallic Cr5B3‐Type Compounds AE5T3 (AE = Ca, Sr; T = Au, Ag, Hg, Cd, Zn)

“…Therefore, the bond shortening effect of the p σ –p σ σ‐bonding should be partially reduced in the T 2 dimer based on the d 10 s 2 p 2 configuration because of the presence of two extra electrons in the p π –p π π‐bonding levels. Experimentally, the T – T bond lengths of the T 2 dimers in AE 5 T 3 are Au–Au = 2.906 Å 15, Ag–Ag = 2.774 Å 16, Hg–Hg = 3.300 Å 17, Cd–Cd = 2.983 Å 18, Zn–Zn = 2.633 Å 19. These observed bond lengths ( r obs ) are shorter than the lengths ( r sum ) expected from the sum of the calculated atomic radii 27 (i.e., 3.48, 3.30, 3.42, 3.22, and 2.84 Å, respectively).…”