相关论文: The Tersoff potential for extreme environment
In the context of stationary $\mathbb{Z}^d$ nearest-neighbour Gibbs measures $\mu$ satisfying strong spatial mixing, we present a new combinatorial condition (the topological strong spatial mixing property (TSSM)) on the support of $\mu$…
Numerical test of isotropic turbulence compressibility reduction with helicity in a cyclic box is performed. The ratios of compressibility-relevant-mode spectra over those of kinetic energy present power laws at large wavenumbers in the…
The topological semimetal YPtBi has attracted considerable attention, owing to its novel superconducting and normal state properties. A strong band inversion from spin-orbit coupling allows the existence of $j=3/2$ quasiparticles near the…
We study the effect of the so-called ion potential or non-kinetic energies of bombarding ions during ionized physical vapor deposition of Cu using molecular dynamics simulations. In particular we focus on low energy HiPIMS deposition, in…
Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in…
In this paper we give a closed form expression for the $1/d$ corrections to the self-energy characterizing the correction function of a manifold in random media. This amounts to the first correction beyond the variational approximation. At…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
We report x-ray diffraction, electrical resistivity, and magnetoresistance measurements on Bi2Se3 under high pressure and low temperature conditions. Pressure induces profound changes in both the room temperature value of the electrical…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
Due to time-reversal symmetry (TRS), two dimensional topological insulators support counter-propagating helical edge modes. Here we show that, unlike the infinitely sharp edge potential utilized in traditional calculations, an…
New, superfluid specific additive integral of motion is found. This facilitates investigation of general thermodynamic equilibrium conditions for superfluid. The analysis is performed in an extended space of thermodynamic variables…
Symmetry adaptation techniques are applied to the determination of the intensity of two-photon absorption transitions, between Stark levels of configurations with opposite parities, for transition ions in finite symmetry environments. The…
Twisted bilayer two-dimensional electronic systems give rise to many exotic phenomena and unveil a new frontier for the study of quantum materials. In photonics, twisted two-dimensional systems coupled via near-field interactions offer a…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
In this first paper, we demonstrate a theorem that establishes a first step toward proving a necessary topological condition for the occurrence of first or second order phase transitions: we prove that the topology of certain submanifolds…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
We present a theoretical study of radiative heat transport in nonlinear solid-state quantum circuits. We give a detailed account of heat rectification effects, i.e. the asymmetry of heat current with respect to a reversal of the thermal…
A transient Poisson-Nernst-Planck system with steric effects is analyzed in a bounded domain with no-flux boundary conditions for the ion concentrations and mixed Dirichlet-Neumann boundary conditions for the electric potential. The steric…
The hopping motion of lattice gases through potentials without mirror-reflection symmetry is investigated under various bias conditions. The model of 2 particles on a ring with 4 sites is solved explicitly; the resulting current in a…