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The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
We report the machine learning (ML)-based approach allowing thermoelectric generator (TEG) efficiency evaluation directly from 5 parameters: 2 physical properties - carriers density and energy gap, and 3 engineering parameters - external…
We study the optical and electrical properties of silver films with a graded thickness obtained through metallic evaporation in vacuum on a tilted substrate to evaluate their use as semitransparent electrical contacts. We measure their…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
We present a nematic response function model (NRFM) for fit-free direct extraction of the characteristic time of ultrafast electronic thermalization in iron-based superconductors, materials with electronic nematicity. By combining the NRFM…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Efficient electron-refrigeration based on a normal-metal/spin-filter/superconductor junction is proposed and demonstrated theoretically. The spin-filtering effect leads to values of the cooling power much higher than in conventional…
Si-PIN detectors can be microstructured to achieve angular-selective particle detection capabilities, which we call active Transverse Energy Filter (aTEF). The microstructuring consists of a honeycomb structure of deep hexagonally-shaped…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS 2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Thermal energy can be directly converted to electrical energy as a result of thermoelectric effects. Because this conversion realises clean energy technology, such as waste heat recovery and energy harvesting, substantial efforts have been…
Epitaxial FeRh(100) films (CsCl structure, $\sim 10\ ML\ $ thick), prepared {\it in-situ} on a W(100) single crystal substrate, have been investigated via valence band and core level photoemission. The presence of the temperature-induced,…
Metallic thermoelectric materials are promising candidates for active cooling applications, where high thermal conductivity and a high thermoelectric power factor are essential to maximize effective thermal conductivity. While metals…
Antiferroelectrics have received blooming interests because of a wide range of potential applications in energy storage, solid-state cooling, thermal switch, transducer, actuation, and memory devices. Many of those applications are the most…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel…
Advantages of introducing the electron structure function (ESF) in electron induced processes are demonstrated. Contrary to the photon structure function it is directly measured in such processes. At present energies a simultaneous analysis…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…