Related papers: Atomic bonding and electrical potential at metal/o…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. Firstly observed on SrTiO$_3$(001), it was then found in other compounds as diverse as anatase TiO$_2$, KTaO$_3$, BaTiO$_3$,…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
At interfaces between complex oxides it is possible to generate electronic systems with unusual electronic properties, which are not present in the isolated oxides. One important example is the appearance of superconductivity at the…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the…
Emergent phenomena at interfaces between oxides and metals can appear due to charge transfer and mass transport that modify the bulk properties. By coating the metallic oxide LaNiO$_3$ by aluminium, we fabricated a junction exhibiting a…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
Hydrophobic interfaces have unique physicochemical properties and are used in various chemical products such as food, cosmetics, soap, and medicine and technologies such as pan coating and ski wax. In this chapter, we describe the…
Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generations of electronic devices with enhanced functionalities. The…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…