Related papers: High-throughput study of electrical conductivity i…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
For electronic and photoelectronic devices based on GeSe, an emergent two dimensional monochalcogenide with many exciting properties predicted, good electrical contacts are of great importance for achieving high device performances and…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
The challenge of increasing copper (Cu) resistivity with diminishing Cu interconnect dimensions in complementary metal-oxide-semiconductor (CMOS) transistors, along with the imperative for efficient electron transport paths to fulfill…
We study the electrical response of a wide class of strange metal phases without quasiparticles at finite temperature and charge density, with explicitly broken translational symmetry, using holography. The low frequency electrical…
As the size of transistors shrinks and power density increases, thermal simulation has become an indispensable part of the device design procedure. However, existing works for advanced technology transistors use simplified empirical models…
High-performance $p$-type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency and $p$-type dopability. The development of high-mobility/conductivity $p$-type TCMs is…
The prototypical delafossite metal PdCoO$_2$ has been the subject of intense interest for hosting exotic transport properties. Using first-principles transport calculations and theoretical modeling, we reveal that the high electrical…
Granular aluminum is a promising material for high kinetic inductance devices such as qubit circuits. It has the advantage over atomically disordered materials such as NbN_x, to maintain a high kinetic inductance concomitantly with a high…
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
The electronic properties of correlated metals with a strong electron-phonon coupling may be understood in terms of a combination of Landau's Fermi-liquid theory and the strong-coupling theory of Migdal and Eliashberg. In these lecture…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which…
We review the role of strong electronic correlations in quasi--two-dimensional organic charge transfer salts such as (BEDT-TTF)$_2X$, (BETS)$_2Y$ and $\beta'$-[Pd(dmit)$_2$]$_2Z$. We begin by defining minimal models for these materials. It…
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…