Related papers: Induced Work Function Changes at Mg-doped MgO/Ag(0…

The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…

In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…

We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…

We report a numerical study of the effect of interface alloying and band-alignment on the Auger recombination processes of core/shell nanocrystals. Numerical calculations are carried out using a two-band Kane Hamiltonian. Smooth interfaces…

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…

Intercalation of two dimensional materials, particularly transition metal dichalcogenides, is a noninvasive way to modify electronic, optical and structural properties of these materials. However, research of these atomic-scale phenomena…

Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…

We demonstrate a novel method for the excitation of sizable magneto-optical effects in Au by means of the laser-induced injection of hot spin-polarized electrons in Au/Fe/MgO(001) heterostructures. It is based on the energy- and…

We present depth-resolved experimental results on the atomic and electronic structures of the Co-Cr interface on four IrMn/Cr/Co thin films with variable thickness of the Cr layer. Grazing incidence X-ray absorption near edge structure near…

Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…

We investigated the effect of Fe segregated from partially Fe-substituted MgO (MgFeO) on the magnetic properties of CoFeB/MgFeO multilayers. X-ray photoelectron spectroscopy (XPS) as well as magnetic measurements revealed that the…

The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…

The Mn$_3$Ga Heusler compound and related alloys are the most promising materials for the realization of spin-transfer-torque switching in magneto tunneling junctions. Improved performance can be achieved by high quality interfaces in these…

Bioresorbable Mg-based alloys with low density, low elastic modulus, and excellent biocompatibility are outstanding candidates for temporary orthopedic implants. Coincidentally, metal additive manufacturing (AM) is disrupting the biomedical…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…

A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

The microstructure of Mg-Al-Ca alloys consists of a hard intra- and intergranular eutectic Laves phase network embedded in a soft $\alpha$-Mg matrix. For such heterogeneous microstructures, the mechanical response and co-deformation of both…