Related papers: Best Practices for Modelling Electrides
In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having…
Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Lanthanide atoms have an unusual electron configuration, with a partially filled shell of $f$ orbitals. This leads to a set of characteristic properties that enable enhanced control over ultracold atoms and their interactions: large numbers…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
A method for modeling the full steady-state and small-signal behavior of practical capacitive structures, such as metal-insulator-metal capacitors, diodes, and transistors, is presented. Simple lumped element models fail to properly…
Sub-dimensional localization, also known as directional localization, arises when 2d electrons are subject to a periodic potential and incommensurate magnetic field which cause them to become exponentially localized along one crystal axis,…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum…
Anderson localization transitions are a universal quantum phenomenon sensitive to the disorder and dimensionality of electronic systems. Over the past decades, this intriguing topic has inspired overwhelmingly more theoretical studies than…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
The interplay between strong Coulomb interactions and randomness has been a long-standing problem in condensed matter physics. According to the scaling theory of localization, in two-dimensional systems of noninteracting or weakly…
The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…
Intermetallic silicide compounds, LaScSi and Y$_5$Si$_3$, known for being hydrogen (H) storage materials, are drawing attention as candidates for electrides in which anions are substituted by unbound electrons. It is inferred from a muon…