相关论文: Presence of a (1x1) oxygen overlayer on bare ZnO(0…

Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…

The formation and stability of a sulfur-rich surface of the zinc blende ZnS (001) single crystal have been examined by x-ray photoemission spectroscopy (XPS), low-energy electron diffraction (LEED), and density-functional theory (DFT)…

Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…

First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…

Orientation-dependent reactivity and band-bending are evidenced upon Ti deposition (1-10 \AA) on the polar ZnO(0001)-Zn and ZnO(000$\bar{1}$)-O surfaces. At the onset of the Ti deposition, a downward band-bending was observed on…

The present work aims to study the effect of ion irradiation on structural and electrical properties and their correlation with the defects in Zn1-xMnxO type system. Zn1-xMnxO (x = 0.02, 0.04) samples have been synthesized by solid-state…

We generalize and systematize basic experimental data on optical and luminescence properties of ZnO single crystals, thin films, powders, ceramics, and nanocrystals. We consider and study mechanisms by which two main emission bands occur, a…

We report interesting observations in 1.2 MeV Ar8+ ion irradiated ZnO which, to the best of our knowledge, have not been published earlier and will be useful for the scientific community engaged in research on ZnO. Irradiation with the…

The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…

First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on potential line-ups at the [0001]-wurtzite and [111]-zincblende…

The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the…

Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…

Interfaces between (110) and (111)SrTiO3 (STO) single crystalline substrates and amorphous oxide layers, LaAlO3 (a-LAO), Y:ZrO2 (a-YSZ), and SrTiO3 (a-STO) become conducting above a critical thickness tc. Here we show that tc for a-LAO is…

A complete investigation of the discharge behavior of dielectric barrier discharge device using ZnO-coated dielectric layer in atmospheric pressure is made. Highly conductive ZnO film was deposited on the dielectric surface. Discharge…

Atomically transparent vertically aligned ZnO-based van der Waals material have been developed by surface passivation and encapsulation with atomic layers of MgO using materials by design; the physical properties investigated. The…

A high temperature electrochemical oxidation process has been used to produce large single crystals of $La_2CuO_{4 + \delta}$ suitable for neutron scattering experiments. Below room temperature the oxygen-rich phases have structural…

We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…

Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the…