相关论文: Screened empirical bond-order potentials for Si-C

Theoretical studies of self-assembly processes and condensed phases in colloidal systems are often based on effective inter-particle potentials. Here we show that developing an effective potential for particles interacting with a limited…

We develop a theoretical model, relying on the well established sp3 bond-orbital theory, to describe the strain-induced $\chi^{(2)}$ in tetrahedrally coordinated centrosymmetric covalent crystals, like silicon. With this approach we are…

Third-order bound-charge electronic nonlinearities of Si nanocrystals (NCs) embedded in a wide band-gap matrix representing silica are theoretically studied using an atomistic pseudopotential approach. Nonlinear refractive index, two-photon…

We present measurements of bias triangles in several biasing configurations. Thorough analysis of the data allows us to present data from all four possible bias configurations on a single plot in chemical potential space. This presentation…

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries.…

We develop a procedure to modify the correlations of a speckle potential. This procedure, that is suitable for spatial light modulator devices, allows one to increase the localization efficiency of the speckle in a narrow energy region…

We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…

Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…

While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a…

In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…

Numerical interpolation techniques are widely employed for calculating large rational functions in scattering amplitude computations. It has been observed in recent years that these rational functions greatly simplify upon partial…

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…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

To achieve atomic-level characterization of the diamond (001) surface, persistent efforts have been made over the past few decades. The motivation behind the pursuit extends beyond investigating surface defects and adsorbates; it also…

The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…

Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…

A formulation of variational principles in terms of functional integrals is proposed for any type of local plastic potentials. The minimization problem is reduced to the computation of a path integral. This integral can be used as a…

Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…