Related papers: Atomistic modeling of amorphous silicon carbide: A…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
Silicon carbide (SiC) is an important semiconductor material for fabricating power electronic devices that exhibit higher switch frequency, lower energy loss and substantial reduction both in size and weight in comparison with its Si-based…
Optically-addressable solid-state spin defects are promising candidates for storing and manipulating quantum information using their long coherence ground state manifold; individual defects can be entangled using photon-photon interactions,…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
Silicon carbide (SiC) represents a promising but largely untested plasma-facing material (PFM) for next-step fusion devices. In this work, an analytic mixed-material erosion model is developed by calculating the physical (via SDTrimSP) and…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Two-dimensionally extended amorphous carbon ("amorphous graphene") is a prototype system for disorder in 2D, showing a rich and complex configurational space that is yet to be fully understood. Here we explore the nature of amorphous…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Atomic force microscopy (AFM) is one of the most promising methods for investigating the structure of materials at the micro and nanoscale levels, as well as their local physical-mechanical properties. The experimental data obtained with…