Related papers: High-throughput study of electrical conductivity i…
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
We have investigated the electrical resistivity, Seebeck coefficient and thermal conductivity of PdTe2 and 4% Cu intercalated PdTe2 compounds. Electrical resistivity for the compounds shows Bloch-Gruneisen type linear temperature (T)…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, our method can model, for the first time, non-linear effects…
Electronic conductivity in organic materials is well-established. Both semiconductive and metallic behavior is observed in (quasi) 0-, 1-, 2- and 3-dimensional carbon-based materials and is applied in a wide range of commercial devices.…
The generation of high magnetic fields requires materials with high electric conductivity and good strength properties. Cu/Nb composites are considered to be good candidates for this purpose. In this work we aim to predict, from theory, the…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
Hypothetical metals having optical absorption losses as low as those of the transparent insulators, if found, could revolutionize optoelectronics. We perform the first high-throughput search for lossless metals among all known inorganic…
We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…
Transparent conductors (TC's) combine the usually contraindicated properties of electrical conductivity with optical transparency and are generally made by starting with a transparent insulator and making it conductive via heavy doping, an…
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…
The conductivity tensor is introduced for the low-dimensional electron systems. Within the particle-in-a-box model and the diagonal response approximation, components of the conductivity tensor for a quasi-homogeneous ultrathin metal film…
The viscosity and thermal conductivity of binary, ternary and quaternary mixtures of helium, neon, argon, and krypton at low density are computed for wide ranges of temperature and molar fractions, applying the Chapman-Enskog method. Ab…