Related papers: Surface sites drive Fe enrichment at reactive oliv…
Transition metal doping is known to increase the photosensitivity to visible light for photocatalytically active ZnO. We report on the electronic structure of nano-crystalline Fe:ZnO, which has recently been shown to be an efficient…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
The interaction of oxygen with noble metals such as silver has been an important topic of research for many decades. Here, we show occurrence of a peak in the density of states (DOS) at the Fermi level ($E_F$) when oxygen atoms occupy…
The spin-selective electron reflection at a ferromagnetic-paramagnetic interface is investigated using Fe films on a W(110) substrate. Angle-resolved photoemission of the majority and minority Fermi surfaces of the Fe film is used to probe…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
We report a first-principle study on electronic structure and simulation of the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N interface. Fe4N is a compound ferromagnet suitable for many spintronic applications. We…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
The effects of inserting impurity $\delta$-layers of various elements into a Co/IrMn exchange biased bilayer, at both the interface, and at given points within the IrMn layer a distance from the interface, has been investigated. Depending…
Electronic properties of transition metal oxides at interfaces are influenced by strain, electric polarization and oxygen diffusion. Linear dichroism (LD) x-ray absorption, diffraction, transport and magnetization on thin La0.7Sr0.3MnO3…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
The discovery of FeO$_{2}$ containing more oxygen than hematite (Fe$_{2}$O$_{3}$) that was previously believed to be the most oxygen rich iron compounds, has important implications on the study of the deep lower mantle compositions.…
The influence of magnetic dopants on the electronic and chemical environments in topological insulators (TIs) is a key factor when considering possible spintronic applications based on topological surface state properties. Here we provide…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
In strongly correlated oxides, heterointerfaces, manipulating the interaction, frustration, and discontinuity of lattice, charge, orbital, and spin degrees of freedom, generate new possibilities for next generation devices. In this study,…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and…
Single-layer FeSe films grown on (001) SrTiO3 substrates have shown a significant increase in superconducting transition temperature compared to bulk FeSe. Several mechanisms have been proposed to explain such enhancement, including…
Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…
The compound UTe2 is of great recent interest as a spin triplet superconductor that is thought to realize a topologically nontrivial superconducting order parameter. Though UTe2 is considered to be a heavy fermion material, only…
Fe based alloys are commonly used in almost every sector of human life. For different reasons, the surfaces of the real parts are prepared using different methods, e.g., mirror-like polishing, grit-blasting, etc. The purpose of the present…