Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …

This study aims to use Density Functional Theory (DFT) to investigate structural and
electronic properties of cubic fluoroperovskites TlBF 3 (B= Ge, Sn, Pb, Zn, Cd, Hg, Mg, Ca …

Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …

Thermoelectrics are a promising technology for converting heat into renewable electricity.
Currently, however, most of the best thermoelectrics are based on toxic and/or rare materials …

The O vacancy (Ov) formation energy, E Ov, is an important property of a metal-oxide,
governing its performance in applications such as fuel cells or heterogeneous catalysis …

First-principles prediction of electronic band structures of materials is crucial for rational
material design, especially in solar-energy-related materials science. Hybrid functionals that …

Nanomaterials based on metal oxides are extensively studied for several applications due to
their versatility. Improvements in their performances can be obtained due to specific …

ZnO is a well-known wide band gap semiconductor with promising potential for applications
in optoelectronics, transparent electronics, and spintronics. Computational simulations …

Spinel ferrites in general show a rich interplay of structural, electronic, and magnetic
properties. Here, we particularly focus on zinc ferrite (ZFO), which has been observed …