Metal oxide semiconductor (MOS) gas sensors possess extensive applications due to their
high sensitivity, low cost, and simplicity. To boost their excellent sensing performance and …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

First-principles calculations based on hybrid Hartree-Fock density functionals provide a
clear picture of the defect energetics and electronic structure in ZnO. Among the donorlike …

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native
defects. Key properties of defects, such as formation energies, donor and acceptor levels …

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

We report a series of calculations testing the predictions of the Tran-Blaha functional for the
electronic structure and magnetic properties of condensed systems. We find a general …

Designing a semiconductor-based heterostructure photocatalyst is very important way to
enhance the hydrogen production activity. Here, a novel 2D/2D CoAl-LDHs/ZnIn 2 S 4 S …

Common II-VI compound semiconducting materials are stable thermodynamically with
zincblende phase, while the II-O materials such as zinc oxide (ZnO) and beryllium oxide …

The actinide oxides have been extensively studied in the context of the nuclear fuel cycle.
They are also of fundamental interest as members of a class of strongly correlated materials …