Related papers: Exploring Multi-Transition-Metal NASICON Framework…
The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure.…
Sodium-ion batteries (SIBs) have received significant attention as promising alternative for energy storage applications owing to the large availability and low cost of sodium. In this paper we study the electrochemical behavior of…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…
Recent high-throughput computational searches have predicted many novel ternary nitride compounds providing new opportunities for materials discovery in under explored phase spaces. Nevertheless, there are hardly any predictions and/or…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…
We have studied electrical transport as a function of carrier density, temperature and bias in multi-terminal devices consisting of hexagonal boron nitride (h-BN) encapsulated titanium trisulfide (TiS$_3$) sheets. Through the encapsulation…
Thermodynamic and transport properties of mesoscopic conductors are strongly influenced by the proximity of a superconductor: An interplay between the large scale quantum coherent wave functions in the normal mesoscopic and the…
With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…
We theoretically propose a one-dimensional electronic nanodevice inspired in recently fabricated semiconductor-superconductor-ferromagnetic insulator (SE-SC-FMI) hybrid heterostructures, and investigate its zero-temperature transport…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Rechargeable aqueous zinc-ion batteries (RAZIBs) attract considerable scientific and commercial interest for deployment in grid-scale energy storage due to higher safety and lower manufacturing cost when compared to lithium-ion batteries.…
Majorana fermions in some model semiconductor nanowires proximity coupled with \emph{s}-wave superconductor have been investigated, as well as other intragap bound states in topological phase of a Rashba nanowire with non-uniform spin-orbit…
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 multiband nature of iron pnictides gives rise to a rich temperature-doping phase diagram of competing orders and a plethora of collective phenomena. At low dopings, the tetragonal-to-orthorhombic structural transition is closely…
Majorana fermions, a fundamental idea to fault-tolerant quantum computing, can emerge in systems where superconductivity coexists with nontrivial band topology. One promising route to realizing such topological superconductors (TSCs)…