Related papers: Ionic Charge Distributions in Silicon Atomic Wires
In the first part of our theoretical study of correlated atomic wires on substrates, we introduced lattice models for a one-dimensional quantum wire on a three-dimensional substrate and their approximation by quasi-one-dimensional effective…
The properties of surfaces with charge-regulated patches are studied using non-linear Poisson-Boltzmann theory. Using a mode expansion to solve the non-linear problem efficiently, we reveal the charging behaviour of Debye-length sized…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The Bragg-Williams free energy is used to incorporate nearest-neighbor interactions into the lattice gas model of a solvent-free ionic liquid near a planar electrode. We calculate the differential capacitance from solutions of the…
In this work, we expand the set of known layered compounds to include ionic layered materials, which are well known for superconducting, thermoelectric, and battery applications. Focusing on known ternary compounds from the ICSD, we screen…
Chiral charge density waves (CDWs) have attracted intense interest due to their exotic quantum properties, yet the microscopic origin of structural chirality emerging from correlated charge order remains elusive. Here, we reveal that the…
Graphitic carbon is currently considered the state-of-the-art material for the negative electrode in lithium-ion cells, mainly due to its high reversibility and low operating potential. However, carbon anodes exhibit mediocre…
(TaSe4)2I, a quasi-one-dimensional (1D) crystal, shows a characteristic temperature-driven metal-insulator phase transition. Above the charge density wave (CDW) temperature Tc, (TaSe4)2I has been predicted to harbor a Weyl semimetal phase.…
Combined effects of electron correlations and lattice distortions are investigated on the charge ordering in \theta-(BEDT-TTF)2RbZn(SCN)4 theoretically in a two-dimensional 3/4-filled extended Hubbard model with electron-lattice couplings.…
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
Interplay of superconductivity and density wave orders has been at the forefront of research of correlated electronic phases for a long time. 2H-NbSe$_2$ is considered to be a prototype system for studying this interplay, where the balance…
Hardcore bosons on honeycomb lattice ribbons with zigzag edges are studied using exact numerical simulations. We map out the phase diagrams of ribbons with different widths, which contain superfluid and insulator phases at various fillings.…
Understanding the nature of charge density wave (CDW) and superconductivity in kagome metal AV$_3$Sb$_5$ (A=Cs,Rb,K) is a recent subject of intensive study. Due to the presence of van Hove singularities, electron-electron interaction has…
Induced charge-density (ICD) oscillations at the Cu(111) surface caused by an external impurity are studied within linear response theory. The calculation takes into account such properties of the Cu(111) surface electronic structure as an…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which carry charges and therefore combine properties of liquid crystals, e.g., the formation of mesophases, and of ionic liquids, such as low melting temperatures and tiny…
Silicon is a promising anode material for next-generation lithium-ion batteries due to its exceptionally high specific capacity (3600 mAh g$^{-1}$), significantly exceeding that of conventional graphite. However, its practical application…
The Ion Beam Induced Charge Collection (IBIC) technique was used to map the charge collection efficiency (CCE) of a 4H-SiC photodetector with coplanar interdigitated Schottky barrier electrodes and a common ohmic contact on the back side.…
Excited states of a single donor in bulk silicon have previously been studied extensively based on effective mass theory. However, a proper theoretical description of the excited states of a donor cluster is still scarce. Here we study the…
We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit…