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Relationships Between Complex Core Level Spectra and Materials Properties by C. J. Nelin; P. S. Bagus; E. S. Ilton; S. A. Chambers; H. Kuhlenbeck; H.-J. Freund is a Physics and Astronomy article available to read on EtoBox.

What is Relationships Between Complex Core Level Spectra and Materials Properties about?

## Abstract The XPS of many oxides are quite complex and there may be several peaks of significant intensity for each subshell. These peaks arise from many‐electron effects, which normally are treated with configuration interaction (CI) wavefunctions where static correlation effects are taken into account. It is common to use semiempirical methods to determine the matrix elements of the CI Hamiltonian and there are few rigorous CI calculations where parameters are not adjusted to fit experiment. In contrast, we present, in the present work, theoretical XPS spectra obtained with rigorous CI wavefunctions for CeO~2~ where the XPS are especially complex; several different core levels are studied. This study uses an embedded CeO~8~ cluster model to represent bulk CeO~2~ and the relativistic CI wavefunctions are determined using four‐component spinors from Dirac‐Fock calculations. In particular, we examine the importance of interatomic many‐body effects where there is a transfer of electrons from occupied oxygen 2p orbitals into empty cation orbitals as it is common to ascribe the complex XPS to this effect. We also contrast the importance of many‐body charge‐transfer effects for the is

Who reads Relationships Between Complex Core Level Spectra and Materials Properties?

Author

C. J. Nelin; P. S. Bagus; E. S. Ilton; S. A. Chambers; H. Kuhlenbeck; H.-J. Freund

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2010

Language

EN

Field

Physics and Astronomy (Physical Sciences)