We have performed optical and photoemission studies on Mott-Hubbard and charge transfer insulators with formal ionic configurations 3d(3) (CrCl3, CrBr3) and 3d(8)(NiCl2, NiBr2, NiI2). The photoemission spectra have been analyzed in terms of a cluster model leading to estimates of the on-site Coulomb repulsion energy, charge transfer energy and hybridization energy parameters. The ionicity parameter f(i) in Cr and Ni compounds has been calculated by the means of the Phillips-Van Vechten theory: its value is about 0.80 in Cr halides, and it varies from 0.70 in NiI2 to 0.80 in NiCl2 in Ni halides. We have also considered the ionicity scale f(i)(DT) of the dielectric theory. The two scales allow a good understanding of the chemical bond character and electron correlation in these materials.
|Titolo:||Coulomb correlation energy versus covalence in transition-metal-compounds|
|Autori interni:||POLLINI, IVANO ETTORE (Primo)|
|Parole Chiave:||Charge transfer; Covalence; Electron correlation; Mott-Hubbard; Phillips-Van Vechten; Photoemission|
|Settore Scientifico Disciplinare:||Settore FIS/01 - Fisica Sperimentale|
|Data di pubblicazione:||lug-2006|
|Digital Object Identifier (DOI):||10.1016/j.elspec.2006.04.002|
|Appare nelle tipologie:||01 - Articolo su periodico|