scholarly journals Loss for photoemission versus gain for Auger: Direct experimental evidence of crystal-field splitting and charge transfer in photoelectron spectroscopy

2015 ◽  
Vol 91 (20) ◽  
Author(s):  
J. C. Woicik ◽  
C. Weiland ◽  
A. K. Rumaiz
Keyword(s):  
Charge Transfer ◽  
Experimental Evidence ◽  
Crystal Field ◽  
Photoelectron Spectroscopy ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Direct Experimental Evidence

Investigation of the multiplet structures and crystal field effects of a TiO6 3d 1 cluster based on configuration interaction calculations

2017 ◽  
Vol 50 (2) ◽  
pp. 576-584 ◽  
Author(s):  
Meng Wu ◽  
Jin-Cheng Zheng ◽  
Hui-Qiong Wang
Keyword(s):  
Charge Transfer ◽  
Crystal Field ◽  
Configuration Interaction ◽  
Local Density ◽  
Orbit Coupling ◽  
Crystal Field Splitting ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transfer Energy ◽  
Field Splitting

Configuration interaction cluster calculation can effectively reproduce the experimentally measured Ti L 23-edge absorption spectrum for the TiO6 cluster LaTiO3. A further investigation of the hybridization strength and charge-transfer energy effects on the multiplet structures suggests that LaTiO3 should be classified as an intermediate state between the charge-transfer and Mott–Hubbard regimes. Detailed temperature-dependent simulations of absorption spectra support the lifting of Ti t 2g orbital degeneracy and crystal field splitting. The spin–orbit coupling scenario is ruled out, even though 3d spin–orbit coupling can reproduce the experimental spectrum without including temperature. A combined polarization- and crystal-field-splitting-dependent analysis indicates asymmetric ΔCF–orbital interactions for the TiO6 cluster [Ti3+:3d 1(t 2g 1)], different from the orbital–lattice interactions reported for the NiO6 cluster [Ni3+:3d 7(t 2g 6 eg 1)]. The orbital polarization is defined in terms of the normalized electron occupancies in orbitals with xy and xz(yz) symmetries, and nearly complete orbital polarization (more than 75%) is observed, indicating strongly reduced orbital fluctuations due to the correlation effects. This is consistent with the density of states for titanates based on local density approximation plus dynamical mean-field theory calculations.

Crystal-field splitting in strongly ionic solids studied by photoelectron spectroscopy

1975 ◽  
Vol 8 (21) ◽  
pp. 3636-3640 ◽  
Author(s):  
R T Poole ◽  
J D Riley ◽  
D R Williams ◽  
J G Jenkin ◽  
R C G Leckey ◽  
...  
Keyword(s):  
Crystal Field ◽  
Photoelectron Spectroscopy ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Ionic Solids

Crystal-Field Splitting of Orthohydrogen in Solid Parahydrogen

1967 ◽  
Vol 19 (25) ◽  
pp. 1417-1420 ◽  
Author(s):  
Walter N. Hardy ◽  
James R. Gaines
Keyword(s):  
Crystal Field ◽  
Crystal Field Splitting ◽  
Field Splitting
Sign in / Sign up

Export Citation Format

Share Document