相关论文: Presence of a (1x1) oxygen overlayer on bare ZnO(0…
The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their…
The relative importance of atomic defects and electron transfer in explaining conductivity at the crystalline LaAlO3/SrTiO3 interface has been a topic of debate. Metallic interfaces with similar electronic properties produced by amorphous…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
The electronic structure of SrTiO3(001) surfaces was studied using scanning tunneling spectroscopy and density-functional theory. With high dynamic range measurements, an in-gap transition level was observed on SrO-terminated surfaces, at…
First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
Systematic studies of the two high-temperature monolayer oxygen structures that exist on the (110) tungsten surface were performed using low-energy electron microscopy and diffraction measurements. Our work questions the commonly accepted…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
We utilize classical molecular dynamics to study surface effects on the piezoelectric properties of ZnO nanowires as calculated under uniaxial loading. An important point to our work is that we have utilized two types of surface treatments,…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
Auger Electron Spectroscopy, Low Energy Electron Diffraction and Scanning Tunneling Microscopy have been used to study the atomic structure of a Zn monolayer deposited on Ag(111) and Ag(110) substrates at room temperature. On both faces,…
In this paper we report structural and optical properties of Magnesium substituted Zinc Oxide (Zn1-xMgxO) nanocrystals (~10-12nm) synthesized by low temperature route. In the low temperature synthesis route it was possible to reach x = 0.17…
Mixing of atoms at the interface was studied for Mn/Fe magnetic hetero-epitaxial layers on Cu(001) by scanning tunneling microscopy/spectroscopy. The formation of a surface alloy was observed when the Mn layer was thinner than 3 atomic…