Semiconducting transition metal oxides
S Lany - Journal of Physics: Condensed Matter, 2015 - iopscience.iop.org
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 …
insulators, which are often viewed as being disparate from semiconductors. Based on the …
Dilute do**, defects, and ferromagnetism in metal oxide systems
SB Ogale - Advanced materials, 2010 - Wiley Online Library
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 …
around the globe on exploring the effects of dilute do** of magnetic impurities on the …
Discovery of quantitative electronic structure‐OER activity relationship in metal‐organic framework electrocatalysts using an integrated theoretical‐experimental …
J Zhou, Z Han, X Wang, H Gai, Z Chen… - Advanced Functional …, 2021 - Wiley Online Library
Develo** cost‐effective and high‐performance catalysts for oxygen evolution reaction
(OER) is essential to improve the efficiency of electrochemical conversion devices …
(OER) is essential to improve the efficiency of electrochemical conversion devices …
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
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 …
supercell calculations within density-functional theory using the approximate local-density …
Defect tolerant semiconductors for solar energy conversion
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 …
presence of crystallographic defects. Scientific understanding of the origin of defect …
High-Throughput Screening of Stable Single-Atom Catalysts in CO2 Reduction Reactions
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 …
(CO2RRs) due to their unique activity/selectivity and maximum atom efficiency. To form and …
Accurate prediction of defect properties in density functional supercell calculations
The theoretical description of defects and impurities in semiconductors is largely based on
density functional theory (DFT) employing supercell models. The literature discussion of …
density functional theory (DFT) employing supercell models. The literature discussion of …
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
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 …
equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry …
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
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 …
GaSb) are calculated using the GW method, the Heyd, Scuseria, and Ernzerhof hybrid …
Origins of band-gap renormalization in degenerately doped semiconductors
Degenerate n-type do** of semiconductors results in optical band-gap widening through
occupation of the conduction band, which is partially offset by the so-called band-gap …
occupation of the conduction band, which is partially offset by the so-called band-gap …