Open shell transition metal oxides are usually described as Mott or charge transfer
insulators, which are often viewed as being disparate from semiconductors. Based on the …

Over the past decade intensive research efforts have been carried out by researchers
around the globe on exploring the effects of dilute do** of magnetic impurities on the …

Develo** cost‐effective and high‐performance catalysts for oxygen evolution reaction
(OER) is essential to improve the efficiency of electrochemical conversion devices …

Single-atom catalysts (SACs) have been extensively applied in CO2 reduction reactions
(CO2RRs) due to their unique activity/selectivity and maximum atom efficiency. To form and …

Defect tolerance is the tendency of a semiconductor to keep its properties despite the
presence of crystallographic defects. Scientific understanding of the origin of defect …

Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …

The theoretical description of defects and impurities in semiconductors is largely based on
density functional theory (DFT) employing supercell models. The literature discussion of …

Acceptor-bound holes in oxides often localize asymmetrically at one out of several
equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry …

The band structures and effective masses of III-V semiconductors (InP, InAs, InSb, GaAs, and
GaSb) are calculated using the GW method, the Heyd, Scuseria, and Ernzerhof hybrid …

The soft lattices of lead-halide perovskites (LHPs) are responsible for their unique material
properties, including polaron formation, defect tolerance, anharmonic vibration, and large …