We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

In recent years, the field of catalysis has experienced an astonishing transformation, driven
in part by more demanding environmental standards and critical societal and industrial …

In this work we reexamine the LDA+ U method of Anisimov and co-workers in the framework
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …

Owing to their unique physical and chemical properties, transition metal compounds,
especially transition metal oxides, nitrides, carbides and sulfides, have been the subject of …

The so-called local-density approximation (LDA) plus the multiorbital mean-field Hubbard
model (LDA+ U) has been implemented within the all-electron projector augmented-wave …

Abstract Pure and Ni-doped ZnO thin films with different concentration of Ni (3.5 wt%, 5 wt%,
7 wt%) were prepared by DC/RF magnetron sputtering technique. The X-rays diffraction …

We present a new kind of self-consistent GW approximation based on the all-electron, full-
potential linear muffin-tin orbital method. By iterating the eigenfunctions of the GW …

Ultrathin oxide films on metals offer new opportunities for the design of supported
nanoclusters with potential use in catalysis. This requires a characterization at the atomistic …

More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …

The Ni 2p and O 1s XPS of NiO single crystals were measured using monochromatic Al K
alpha radiation. Different treatments of the crystals allow the authors to give a description of …