Cluster expansion (CE) provides a general framework for first-principles-based theoretical
modeling of multicomponent materials with configurational disorder, which has achieved …

Abstract ABO 2 N (A= Ca, Ba, Sr & B= Ta, Nb) perovskite oxynitrides are gaining attention as
they have band gaps (E g∼ 1.8–2 eV) in the visible region. However, these systems are …

Organic pollutants in water are a major concern for the environment and human health, and
require urgent attention. Here, we developed for the first time monolithic structures by 3D …

As one of the representative perovskite-type oxynitride photocatalysts, SrNbO2N has the
ability to split water in the visible-light region. It was found that the surface modification and …

Perovskite oxynitrides, in addition to being promising electrocatalysts and photoabsorbers,
present an interesting case study in crystal symmetry. Full or partial ordering of the O and N …

Inorganic clathrates have been extensively investigated owing to their unique and intriguing
atomic structure as well as their potential as thermoelectric materials. The connection …

Partial anion substitution in transition metal oxides provides rich opportunities to control and
tune physical and chemical properties, for example, combining the merits of oxides and …

Abstract 14N magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of
diamagnetic LaTiO2N perovskite oxynitride and its paramagnetic counterpart CeTiO2N are …

As one of the representative perovskite‐type oxynitride photocatalysts, SrTaO2N has the
ability to split water in the visible‐light region. It was found that the surface modification and …

BaNbO2N exhibits light absorption edge up to 740 nm, which is one of the promising
perovskite-type metal oxynitride photocatalysts active in the visible-light region. Experiments …