Related papers: Direct observation of charge mediated lattice dist…
Visualizing individual charges confined to molecules and observing their dynamics with high spatial resolution is a challenge for advancing various fields in science, ranging from mesoscopic physics to electron transfer events in biological…
We study the ground state of two-dimensional classical electron solids under the influence of modulation-doped impurities by using a simulated annealing molecular dynamics method. By changing the setback distance as a parameter, we find…
The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…
Motivated by recent experiments, we append long ranged Coulomb interactions to dominant strong local correlations and study the resulting $t$-$J$-$V_C$ model for the 2-dimensional cuprate materials. This model includes the effect of short…
Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent…
Topological dislocations in otherwise periodic lattices represent global structural defects that, nevertheless, typically leave the lattice periodicity intact far from the dislocation. Such dislocations arise in diverse physical systems…
The dynamical properties of an extended Hubbard model, which is relevant to quarter-filled layered organic molecular crystals, are analyzed. We have computed the dynamical charge correlation function, spectral density, and optical…
Plasticity modelling has long been based on phenomenological models based on ad-hoc assuption of constitutive relations, which are then fitted to limited data. Other work is based on the consideration of physical mechanisms which seek to…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…
Two-dimensional charge carrier accumulation at oxide heterointerfaces presents a paradigm shift for oxide electronics. Like a capacitor, interfacial charge buildup couples to an electric field across the dielectric medium. To prevent the…
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an insulating one, and the mechanism…
The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate model of the static response function is visually compared on…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…