Related papers: Surface sites drive Fe enrichment at reactive oliv…
The augmented space formalism coupled with the recursion method and a tight-binding linear Muffin-tin orbitals basis has been applied to study the effects of roughness on the properties of (001) surfaces of body-centered cubic Fe and…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
From a comparison of energy dispersive analyses of X-rays (EDAX), the known molecular stoichiometry and X-ray photoemission spectroscopy (XPS), it is evident that the Fe(III) spin crossover salt [Fe(qsal)2Ni(dmit)2] has a preferential…
Topological materials are recently regarded as the idea catalysts due to the protected surface metallic states and high carrier mobility, however the fundamental mechanism and the underlying relationship between the catalytic performance…
When Fe, which is a typical ferromagnet using d- or f-orbital states, is combined with 2D materials such as graphene, it offers many opportunities for spintronics. The origin of 2D magnetism is from magnetic insulating behaviors, which…
A large number of published experimental works suggest that when the Fe ions in orthorhombic LaFeO3 are substituted, band gap reduction is expected. However, recent experimental works observe band gap enhancement with increasing Ti ions…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective catalytic process. Direct epoxidation is a proposed mechanism…
We investigate the equilibrium properties of a colloidal solution in contact with a soft interface. As a result of symmetry breaking, surface effects are generally prevailing in confined colloidal systems. In this Letter, particular…
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working conditions has remained significantly challenging. Ambient…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
The electronic and magnetic properties of the excess Fe in iron telluride Fe$_{(1+x)}$Te are investigated by density functional calculations. We find that the excess Fe occurs with valence near Fe$^{+}$, and therefore provides electron…
We investigate the polarity-dependent field-induced resistive switching phenomenon driven by electric pulses in perovskite oxides. Our data show that the switching is a common occurrence restricted to an interfacial layer between a…
Recent experiments have shown that transition metal oxide heterostructures such as SrTiO$_3$-based interfaces, exhibit large, gate tunable, spintronic responses. Our theoretical study showcases key factors controlling the magnitude of the…
BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…
The exfoliation of layered magnetic materials generates atomically thin flakes characterized by an ultrahigh surface sensitivity, which makes their magnetic properties tunable via external stimuli, such as electrostatic gating and proximity…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…