Related papers: Screening the organic materials database for super…
Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic.…
Recent improvements in materials growth and fabrication techniques may finally allow for superconducting semiconductors to realize their potential. Here we build on a recent proposal to construct superconducting devices such as wires,…
Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…
We give a brief review of superconductivity at ambient pressure in elements, alloys, and simple three-dimensional compounds. Historically these were the first superconducting materials studied, and based on the experimental knowledge gained…
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion…
Superconductivity in some metals at low temperature is known to arise from an electron-phonon coupling mechanism. Such the mechanism enables an effective attraction to bind two mobile electrons together, and even form a kind of pairing…
If history teaches us anything, it is that the next breakthrough in superconductivity will not be the result of surveying the history of past breakthroughs, as they have almost always been a matter of serendipity resulting from undirected…
Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
It is known that noble metals such as gold, silver and copper are not supercon- 1 ductors, so as magnesium. This is due to the weakness of the electron-phonon interaction 2 which makes them excellent conductors but not superconductors. As…
A few organic conductors show a diversity of exciting properties like Mott insulating behaviour, spin liquid, antiferromagnetism, bad metal or unconventional superconductivity controlled by small changes in temperature, pressure or chemical…
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The structural, electronic, magnetic, and vibrational properties of LaFeSiH$_x$ for $x$ between 0 and 1 are investigated using density functional calculations. We find that the electronic and magnetic properties are strongly controlled by…
The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Through a combined theoretical and experimental effort, we uncover a yet unidentified mechanism that strengthens considerably electron-phonon coupling in materials where electron accumulation leads to population of multiple valleys. Taking…
Traditional studies that combine spintronics and superconductivity have mainly focused on the injection of spin-polarized quasiparticles into superconducting materials. However, a complete synergy between superconducting and magnetic orders…