Related papers: First-principles study of point defects at semicoh…

Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…

A brief history of the impurity theories in semiconductors is provided. A bound exciton model is proposed for both donor- and acceptor- like impurities and point defects, which offers a unified understanding for "shallow" and "deep"…

Barrier potentials gained popularity as a means for robust contact handling in physical modeling and for modeling self-avoiding shapes. The key to the success of these approaches is adherence to geometric constraints, i.e., avoiding…

In this paper, we propose to study a new geometric optimization problem called "geometric prototype" in Euclidean space. Given a set of patterns, where each pattern is represented by a (weighted or unweighted) point set, the geometric…

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…

This article presents new immersed finite element (IFE) methods for solving the popular second order elliptic interface problems on structured Cartesian meshes even if the involved interfaces have nontrivial geometries. These IFE methods…

We investigate the role of architected thin films in the interfacial failure properties of bi-layer composites. Our results show that, while graded structures can be used to prescribe failure at the interface, they do not offer significant…

Predicting atomic-scale interfacial structures remains a central challenge in materials science due to their structural complexity and the difficulty of direct comparison between computational and experimental results. In this study, we…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

This work is a comparative study between the existence of fixed point for homomorphisms in a class of binary relationnal systems and the existence of fixed point for nonexpansive mappings in semimetric spaces.

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…

We present a first-principles derivation of spatial atomic-sublevel decoherence near dielectric and metallic surfaces. The theory is based on the electromagnetic-field quantization in absorbing dielectric media. We derive an expression for…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

This paper introduces an approach for detecting differences in the first-order structures of spatial point patterns. The proposed approach leverages the kernel mean embedding in a novel way by introducing its approximate version tailored to…

Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…

Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…

The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…

Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in…