Metal halide perovskites are promising as next‐generation photovoltaic materials, but
stability issues are still a huge obstacle to their commercialization. Here, the formation and …

The design of solids with tailored material properties requires a thorough understanding of
their electronic structures. Examining the latter typically includes chemical-bonding …

Understanding electronic structures is decisive for the design of solid‐state materials, as its
knowledge is providing invaluable information regarding the chemical and physical …

In the quest for materials addressing the grand challenges of the future, there is a critical
need for a broad understanding of their electronic structures because the knowledge of the …

The design of new materials showing the requested features for catalytic applications and
future technologies demands a thorough knowledge of their electronic structures, because …

The increasing relevance of energy storage technologies demands high-capacity cathode
materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li5FeO4 has emerged as a …

The 18-electron (18-e–) rule is typically restricted to predicting the stability of transition-metal-
based complexes. Herein, we report the use of the 18-e–to predict the stability in a family of …

Over the decades, intensive explorations have been conducted to understand the nature of
d10− d10 interactions. The recent establishment of a bonding indicator named the crystal …

Modern DFT simulations of solids and molecules are typically based on the mighty plane-
wave pseudopotential combination. Despite being numerically efficient, it does not allow for …

Abstract The Zintl–Klemm idea is a remarkable formalism that can guide us through the
crystal structure–electronic structure relationships of solids showing a particular correlation …