Related papers: Quick-start guide for first-principles modelling o…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conventional wisdom holds that incommensurate interface…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
Technologies based on the use of hydrogen are promising for future energy requirements in a more sustainable world. Consequently, modelling fuel cells is crucial, for instance, to optimize their control to achieve excellent performance, to…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
Recent progress in two-dimensional superconductors with atomic-scale thicknesses is reviewed mainly from the experimental point of view. The superconducting systems treated here involve a variety of materials and forms: elemental-metal…
Dye-sensitized solar cells (DSC), built upon organic/inorganic hybrid materials, are promising third generation solar cells, which attract wide attentions due to their low-cost, flexibility and environment-friendly properties. We review…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Energy conversion in materials can be considered as a sequence of elementary steps initiated by a primary excitation. While these steps are quite well understood in classical semiconductors in terms of quasiparticle (QP) excitations and…
Mobile ions in hybrid perovskite semiconductors introduce a new degree of freedom to electronic devices suggesting applications beyond photovoltaics. An intuitive device model describing the interplay between ionic and electronic charge…
Design and modification of the interfaces, always a critical issue for semiconductor devices, has become the primary tool to harness the full potential of halide perovskite (HaP)-based ones. In particular the outstanding improvements in HaP…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…
In order to understand the physics phenomea on the fundamental aspects, the software simulations are a good exercise to succed in this way. Some work of heat transport and molecular physics laboratory are studied in a comparative mode…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
The effective transport properties of heterogeneous nanoscale materials and structures are affected by several geometrical and physical factors. Among them the presence of imperfect interfaces plays a central role being often at the origin…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
The basics of focused transport as applied to solar energetic particles are reviewed, paying special attention to areas of common misconception. The micro-physics of charged particles interacting with slab turbulence are investigated to…