Related papers: Ionic Charge Distributions in Silicon Atomic Wires
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
Variation of voltage profiles with different time scales leads to the redistribution of deposited energy as well as electro-hydrodynamic forces, while the mechanism and scaling law is still unknown. On the basis of theoretical and numerical…
High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)$_{2}$X (X = PF$_{6}$ and AsF$_{6}$), where charge ordering at $T_{CO}$ coincides with the onset of…
Dynamical effects of non-conservative forces in long, defect free atomic wires are investigated. Current flow through these wires is simulated and we find that during the initial transient, the kinetic energies of the ions are contained in…
We consider two charged semipermeable membranes, which bound bulk electrolyte solutions and are separated by a thin film of salt-free liquid. Small counter-ions permeate into the gap, which leads to a steric charge separation in the system.…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
The ion energy distribution functions (IEDF) have been measured for a helium atmospheric pressure dielectric barrier discharge jet expanding into the air and impacting a metal or ceramic surface. The plasma jet produces ionization waves as…
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…
In quantum materials, charge orders typically stabilize in specific crystallographic orientations, though their formation mechanisms may vary. Here, using low-temperature scanning tunneling microscopy (STM), we discover a lattice-decoupled…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…
We present a theoretical study of correlated atomic wires deposited on substrates in two parts. In this first part, we propose lattice models for a one-dimensional quantum wire on a three-dimensional substrate and map them onto effective…
We report here on time-resolved x-ray diffraction measurements following femtosecond laser excitation in pure bulk chromium. Comparing the evolution of incommensurate charge-density-wave (CDW) and atomic lattice reflections, we show that,…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
Dynamic Electrochemical Strain Microscopy (ESM) response of mixed ionic-electronic conductors is analysed in the framework of the Thomas-Fermi screening theory and Vegard law with accounting of the steric effects. The emergence of dynamic…
Heavy ion double charge exchange reactions are described by sequential meson-exchange, corresponding to a double single charge exchange (DSCE) reaction mechanism. The theoretical formulation is discussed. The fully quantum mechanical…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Lattice distortions associated with charge stripe order in 1/8 hole-doped La$_{1.875}$Ba$_{0.125-x}$Sr$_{x}$CuO$_{4}$ are studied using synchrotron X-ray diffraction for $x=0.05$ and $x=0.075$. The propagation wave vector and charge order…
Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…