Related papers: Transferable Pair Potentials for CdS and ZnS Cryst…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
Patterns and periods of charge density waves (CDW) in transition metal dichalcogenides exhibit complex phase diagrams that depend on pressure, temperature, metal intercalation, or chalcogen alloying. The phase diagrams have been understood…
Excitation energies for wurtzite spherical ZnS and CdSe quantum dots in the range of 40-4000 atoms were calculated using empirical pseudopotentials and a real-space basis. The energies are compared to experiments and other pseudopotential…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic…
We study superconductivity in a family of one dimensional incommensurate system with $s$-wave pairing interaction. The incommensurate potential can alter the spatial characteristics of electrons in the normal state, leading to either…
To study channeling radiation produced by an ultra-relativistic electron beam channeling through a single crystal, a lattice potential of the crystal is required for solving the transverse motion of beam electrons under the influence of the…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
Using the atomic cluster expansion (ACE) framework, we develop a machine learning interatomic potential for fast and accurately modelling the phonon transport properties of wurtzite aluminum nitride. The predictive power of the ACE…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
We report first-principles calculations for a ferroelectric organic crystal of phenazine and chloranilic acid molecules. Weak intermolecular interactions are properly treated by using a second version of van der Waals density functional…
We study the pairing of fermions in a one-dimensional lattice of tunable double-well potentials using radio-frequency spectroscopy. The spectra reveal the coexistence of two types of atom pairs with different symmetries. Our measurements…
We report an experimental study of the elastic properties of a two-dimensional (2D) colloidal crystal subjected to light-induced substrate potentials. In agreement with recent theoretical predictions [H.H. von Gruenberg and J. Baumgartl,…