Related papers: First-principles study of adhesion at Cu/SiO$_2$ i…

Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…

The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…

We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and…

Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…

Adhesion is a key issue for researchers of various fields, it is therefore of uppermost importance to understand the parameters that are involved. Commonly, only surface parameters are employed to determine the adhesive forces between…

Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and…

Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine…

Electrical properties of metal-semiconductor (M/SC) and metal/oxide/SC structures built with Zr or ZrO\_2 deposited on oxygen-terminated surfaces of (001)-oriented diamond films, comprising a stack of lightly p-doped diamond on a heavily…

Emergent phases in the two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides have attracted great attention in the past decade. We present ab-initio electronic structure calculations for the interface…

We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…

The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…

Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…

We identify a distinct superconducting phase at the interface of a La$_{1.48}$Nd$_{0.4}$Sr$_{0.12}$CuO$_4$ (LNSCO)/La$_{1.84}$Sr$_{0.16}$CuO$_4$ (LSCO) epitaxial bilayer system using ac screening measurements. A model based on…

The effect of growth conditions on the structural and electronic properties of the polar/non-polar LaCrO$_3$/SrTiO$_3$ (LCO/STO) interface has been investigated. The interface is either insulating or metallic depending on growth conditions.…

We perform first-principles density functional calculations to elucidate structural, electronic and magnetic properties at the interface of \ce{(0001)Cr2O3-(111)Pt} bilayers. This investigation is motivated by the fact that, despite the…

The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…

We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-atom nanoparticles. These studies have been inspired by the…

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…

Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…

Here we report about the interface reconstruction in the recently discovered superconducting artificial superlattices based on insulating CaCuO2 and SrTiO3 blocks. Hard x-ray photoelectron spectroscopy shows that the valence bands alignment…