Resonant photoemission study of ScF3at the Sc2pand F1s

Abstract

The electronic structure of ScF 3 has been investigated by resonant photoemission at the Sc 2p and F 1s absorption edges. At off-resonant photoemission, a charge-transfer-type satellite is found with an energy separation of about 13 eV below main peaks in valence-band and various core-energy regions. Another satellite is found with an energy separation of about 9-10 eV and its intensity is strongly enhanced at the excitation energy of Sc 2p and F 1s thresholds. It is found to be the charge-transfer satellite that is caused by the strong hybridization effect between Sc 3d and F 2p states in the valence band.

Electronic structure of cubic ScF3 from first-principles calculations

“…[4]. Two chargetransfer-type satellites, the first one at about 13 eV below the main peaks in the valence-band and the second one with an energy separation of about 9-10 eV, were observed and indicate the strong hybridization effect between Sc 3d and F 2p states [4].…”

“…Until now the band gap of ScF 3 was not precisely measured experimentally, but it is estimated to be larger than 7-8 eV [4]. All hybrid functionals constructed for LCAO method (wHF corresponds to a 0 =4.026Å, see Fig.…”

“…Solid (red) and dashed (blue) isolines correspond to positive (excess) and negative (deficiency) electron density difference, respectively. [17] and F 1s Xray absorption spectra [4]. The amplitude of the DOS in the conduction band was multiplied by a factor of 5.…”

“…[4]. Two chargetransfer-type satellites, the first one at about 13 eV below the main peaks in the valence-band and the second one with an energy separation of about 9-10 eV, were observed and indicate the strong hybridization effect between Sc 3d and F 2p states [4].The phonon properties of ScF 3 have been studied using a combination of inelastic neutron scattering experiment with ab initio calculations of lattice dynamics [7]. It was shown that a description of NTE within the quasi-harmonic approximation is not reliable in the case of ScF 3 .…”

“…1) down to at least 10 K [1]. However, opposite to the metallic ReO 3 , which has very week NTE effect [2,3], scandium trifluoride is an insulator with band gap of more than 8 eV [4]. A cubicto-rhombohedral phase transition occurs in ScF 3 at high pressure (P >0.5 GPa at T ∼300 K or P =0.1-0.2 GPa at 50 K) as determined from X-ray and neutron diffraction studies [1,5].…”