A review of band structure and material properties of transparent conducting and semiconducting oxides: Ga2O3, Al2O3, In2O3, ZnO, SnO2, CdO, NiO, CuO, and …
This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …
We discuss their material and electronic properties with an emphasis on the crystal …
First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
In situ formation of ZnOx species for efficient propane dehydrogenation
Propane dehydrogenation (PDH) to propene is an important alternative to oil-based
cracking processes, to produce this industrially important platform chemical,. The …
cracking processes, to produce this industrially important platform chemical,. The …
Fundamentals of zinc oxide as a semiconductor
In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the
research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate …
research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate …
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …
Native point defects in ZnO
We have performed a comprehensive first-principles investigation of native point defects in
ZnO based on density functional theory within the local density approximation (LDA) as well …
ZnO based on density functional theory within the local density approximation (LDA) as well …
Facet Effect of Single-Crystalline Ag3PO4 Sub-microcrystals on Photocatalytic Properties
Y Bi, S Ouyang, N Umezawa, J Cao… - Journal of the American …, 2011 - ACS Publications
We recently reported that Ag3PO4 exhibits excellent photooxidative capabilities for O2
evolution from water and organic dye decomposition under visible-light irradiation. However …
evolution from water and organic dye decomposition under visible-light irradiation. However …
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 …
Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships
The mechanical properties of hybrid framework materials, including both nanoporous metal–
organic frameworks (MOFs) and dense inorganic–organic frameworks, are discussed in this …
organic frameworks (MOFs) and dense inorganic–organic frameworks, are discussed in this …
Computationally predicted energies and properties of defects in GaN
Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …
power of density-functional-based calculations. In this review, we discuss how such …