Related papers: First-principles study of point defects at semicoh…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
A variant of the point defect model originally enunciated by Macdonald and co-workers is advanced and its theoretical implications for the steady state current density, barrier layer thickness and the concentration of metal vacancy at the…
Machine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on short-ranged atomic energy contributions,…
Surface plasmons on metals can concentrate light into sub-nanometric volumes and on these near atomic length scales the electronic response at the metal interface is smeared out over a Thomas-Fermi screening length. This nonlocality is a…
The interaction of an interfacial crack with small impurities is analysed on the basis of an asymptotic formula derived by the authors. The interaction between the main crack and the defects (e.g. small cracks or inclusions) is described…
In this work, we describe a simple finite element approach that is able to resolve weak discontinuities in interface problems accurately. The approach is based on a fixed patch mesh consisting of quadrilaterals, that will stay unchanged…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…
Characterizing long-range electric fields and built-in potentials in functional materials at nano- to micrometer scales is of supreme importance for optimizing devices. E.g., the functionality of semiconductor heterostructures or battery…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
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 use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
The problem of Fermi-level pinning at semiconductor-metal contacts is readdressed starting from first-principles calculations for Al/GaAs. We give quantitative evidence that the Schottky barrier height is very little affected by any…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…