A deep understanding of defects is essential for the optimization of materials for solar energy
conversion. This is particularly true for metal oxide photo (electro) catalysts, which typically …

Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

The physics of quantum materials is dictated by many-body interactions and mathematical
concepts such as symmetry and topology that have transformed our understanding of matter …

Generating charge carriers with lifetimes long enough to drive catalysis is a critical aspect for
photoelectrochemical and photocatalytic systems, and a key determinant of their efficiency …

This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

The emergence of superconductivity in 2D materials has attracted much attention and there
has been rapid development in recent years because of their fruitful physical properties …

Hydrogen has a remarkably flexible chemistry in oxides. We show that the introduction of H
into simple TiO 2 leads to greatly enhanced photocatalytic properties, and specifically yields …

Polarons are quasiparticles that emerge from the interaction of fermionic particles with
bosonic fields. In crystalline solids, polarons form when electrons and holes become …

This review provides a summary of the rich physics expressed within SrTiO 3-based
heterostructures and nanostructures. The intended audience is researchers who are …

Ab initio calculations of the phonon-induced band structure renormalization are currently
based on the perturbative Allen-Heine theory and its many-body generalizations. These …