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Band-structure effects in the core-level photoemission spectra of NiO C. A. Rozzi, F. Manghi, and C. Arcangeli

Summary: Band-structure effects in the core-level photoemission spectra of NiO
C. A. Rozzi, F. Manghi, and C. Arcangeli
Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica, Universita` di Modena e Reggio Emilia,
Via Campi 213/a, I-41100 Modena, Italy
Received 7 February 2000; revised manuscript received 12 May 2000
Calculation of Ni 2p photoelectron spectra for NiO has been performed within a picture which takes into
full account the itinerant character of valence electrons and the localized many-body interaction between core
and valence electrons. The results of an ab initio band-structure calculation are used as an input for the
calculation of self-energy correction and spectral function according to a three-body scattering solution of a
many-body Hamiltonian which includes the Coulomb repulsion between core and valence states. The calcu-
lated spectrum shows, in agreement with experimental data, a doubly peaked main line which can be attributed
to two independent relaxation processes involving valence-band Ni d states of either pure or hybridized orbital
The response of a solid to the creation of a core hole is a
complex phenomenon where many-body effects associated
to localized electron-electron interaction may play a major
role. In nearly all transition-metals TM and transition-metal
oxides, where valence d states are fairly localized and the
interaction between the core hole and the valence electrons is
strong, x-ray photoemission spectra XPS from core levels


Source: Ahlers, Guenter - Department of Physics, University of California at Santa Barbara


Collections: Physics