相关论文: Atomic motion in solids with dimpled potentials

We utilize few-level model systems to analyze the polarization and phase properties of below-threshold harmonics generated from aligned molecules. In a two-level system, we find that the phase of emitted harmonics undergoes a distinct…

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…

One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…

We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically whilst retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system…

Devices based on ultracold atoms moving in an accelerating optical lattice or double-well potential are a promising tool for precise measurements of fundamental physical constants as well as for the construction of sensors. Here, we…

Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

Physical foundations of adiabatic and nonadiabatic electronics of materials are considered in this article. It is shown the limitation of adiabatic approach to electronics of materials. It is shown that nonadiabatic physical properties of…

The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…

We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…

The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…

The mechanical properties of thermally excited two-dimensional crystalline membranes can depend dramatically on their geometry and topology. A particularly relevant example is the effect on the crumpling transition of holes in the membrane.…

For ultracold and Bose-condensed atoms contained in periodic optical potential wells the quantized nature of their motion is clearly visible. The motion of the atomic wavepacket can also be accurately controlled. For those systems the…

The VO2 polymorphs, i.e., VO2(A), VO2(B), VO2(M1) and VO2(R), have a wide spectrum of functionalities useful for many potential applications in information and energy technologies. However, synthesis of phase pure materials, especially in…

Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…

Ordered phases of matter, such as solids, ferromagnets, superfluids, or quantum topological order, typically only exist at low temperatures. Despite this conventional wisdom, we present explicit local models in which all such phases persist…

We study the conditions under which the nucleons inside a deformed nucleus can undergo chaotic motion. To do this we perform self-consistent calculations in semiclassical approximation utilizing a multipole-multipole interaction of the…

We discuss how large three-body loss of atoms in an optical lattice can give rise to effective hard-core three-body interactions. For bosons, in addition to the usual atomic superfluid, a dimer superfluid can then be observed for attractive…

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…

The aim of this short review is to summarize the developing theory aimed at describing the effect of plastic events in amorphous solids on its emergent mechanics. Experiments and simulations present anomalous mechanical response of…