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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…
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…
Metallic iridium oxides (iridates) provide a fertile playground to explore new phenomena resulting from the interplay between topological protection, spin-orbit and electron-electron interactions. To date, however, few studies of the low…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
Silicon, one of the most abundant elements found on Earth, has been an excellent choice of the semiconductor industry for ages. Despite it's remarkable applications in modern semiconductor-based electronic devices, the potential of cubic…
We study the problem of designing electrode structures that allow pairs of ions to be brought together and separated rapidly in an array of linear Paul traps. We show that it is desirable for the electrode structure to produce a d.c.…
When the electronic dispersion in a material is independent of momentum, it gives rise to strongly correlated flat bands, with the single particle energy, quenched. Though the notion of flat bands had been known since long, their…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
Recent advances in experimental techniques and computational methods have significantly expanded the family of alkali antimonides, a class of semiconducting materials used as photocathodes in particle accelerators, unveiling new crystal…
Conventional electrical circuits are generally rigid in their components and working styles which are not flexible and stretchable. From an alternative, liquid metal based soft electronics is offering important opportunities for innovating…
When interacting electrons are confined to low-dimensions, the electron-electron correlation effect is enhanced dramatically, which often drives the system into exhibiting behaviors that are otherwise highly improbable. Superconductivity…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire…
Li-containing argyrodites represent a promising family of Li-ion conductors with several derived compounds exhibiting room-temperature ionic conductivity > 1 mS/cm and making them attractive as potential candidates as electrolytes in…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
Partial electron localization in a finite-size superlattice placed in an electric field is considered. The role of electric field in forming of quasilocalized states is investigated. A quantitative criterion for the degree of partial…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
In present work it is suggested the concept of continual multi-electrode system being realized on the elongated electrically conducting element immersed into electrolyte. Conjugation of such kind of system with the point-contact structure…
We predict that the square lattice layer formed by [Co$_2$N$_2$]$^{2-}$ diamond-like units can host high temperature superconductivity. The layer appears in the stable ternary cobalt nitride, BaCo$_2$N$_2$. The electronic physics of the…
Analogs of the high-T$_c$ cuprates have been long sought after in transition metal oxides. Due to the strong spin-orbit coupling (SOC), the $5d$ perovskite iridates Sr$_2$IrO$_4$ exhibit a low-energy electronic structure remarkably similar…