Related papers: First-principles study of point defects at semicoh…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
We consider the quasi-static propagation of a Mode III crack along the interface in a bimaterial plane containing a finite array of small line defects (microcracks and rigid line inclusions). The microdefects are arranged to form a channel…
We present an extended study of single impurity atoms at the interface between the half-metallic ferromagnetic zinc-blende CrAs compound and the zinc-blende binary InAs and CdSe semiconductors in the form of very thin multilayers. Contrary…
To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…
We study fixed points and phase diagrams of semi-simple supersymmetric gauge theories coupled to chiral superfields and a superpotential. Particular emphasis is put on new phenomena which arise due to the semi-simple nature of gauge…
In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects of surface elec- trification during electrode polarization.…
When semi-infinite phononic crystals (PCs) are in contact, localized modes may exist at their boundary. The central question is generally to predict their existence and to determine their stability. With the rapid expansion of the field of…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
Faceted interfaces are a key feature in self-resembling morphologies of many microstructures generated from solid state phase transformations. Interpretations, predictions and simulations of the faceted morphologies remain a challenge,…
This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in traditional atom-centered Machine Learning Force Field (MLFF) models, widely used in…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement…