Related papers: Best Practices for Modelling Electrides
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
The problem of noninteracting electrons in the presence of annealed magnetic disorder, in addition to nonmagnetic quenched disorder, is considered. It is shown that the proper physical interpretation of this model is one of electrons…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
In modern two-dimensional (2D) materials, such as graphene-based systems and atomically-thin transition-metal dichalcogenides, the interplay of strong electronic correlations, tunable moir\'e superlattices, and nontrivial band topology has…
Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was…
Electrons in condensed matter may transition into a variety of broken-symmetry phase states due to electron-electron interactions. Applying diverse mean-field approximations to the interaction term is arguably the simplest way to identify…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered materials with cationic layers separated by 2D confined…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…