Chemical state X-ray photoelectron spectroscopic analysis of first row transition metals and
their oxides and hydroxides is challenging due to the complexity of the 2p spectra resulting …

Based on recent first-principles computations in perovskite compounds, especially BaTiO 3,
we examine the significance of the Born effective charge concept and contrast it with other …

This book summarizes the present state of knowledge on the microscopic behavior of oxide
surfaces. It includes classical approaches, introduces the concept of ionicity, and describes …

Using a linear combination of atomic orbitals approach, we report a systematic comparison
of various density functional theory (DFT) and hybrid exchange-correlation functionals for …

A set of available experimental data on the binding energies of Ti 2p3/2 and O 1s core levels
in titanium-bearing oxides has been presented by using the binding energy difference (O 1s …

The Van Hove singularity (VHS) provides a paradigm for the study of the role of peaks in the
density of states (dos) on electronic properties. More importantly, it appears to play a major …

We present an implementation of the GW approximation for the electronic self-energy within
the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an …

We present recent advances in numerical implementations of hybrid functionals and the GW
approximation within the full-potential linearized augmented-plane-wave (FLAPW) method …

2D oxide quasicrystals (OQCs) are recently discovered aperiodic, but well‐ordered oxide
interfaces. In this topical review, an introduction to these new thin‐film systems is given. The …

Much theoretical work has been devoted to understanding the role of strong electron
correlations in high-temperature superconductivity mainly through magnetic interactions, but …