相关论文: Screening the organic materials database for super…
The discovery of synthetically accessible organic semiconductors with exceptional performance remains a critical bottleneck in materials science. While these materials offer compelling advantages - structural modularity, mechanical…
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional…
The quest to create superconductors with higher transition temperatures is as old as superconductivity itself. One strategy, popular after the realization that (conventional) superconductivity is mediated by phonons, is to chemically…
Recent reports of room-temperature, ambient pressure superconductivity in copper-substituted lead phosphate apatite, commonly referred to as LK99, have prompted numerous theoretical and experimental studies into its properties. As the…
The oxide perovskites are a large family of materials with many important physical properties. Of particular interest has been the fact that this structure type provides an excellent structural framework for the existence of…
A recent report that sulfur hydride under pressure is an electron-phonon superconductor with a Tc of 190 K has been met with much excitement although it is yet to be confirmed. Based on several electron-phonon spectral density functions…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
The structure and physical properties of superconducting compounds Y(La)-Ba(Sr)-Cu-O are studied, the compounds being prepared by the method of cryogenic dispersion of a charge consisting of premix oxides and carbonates. Electrical…
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…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting their broader use. Here we introduce NEP89, a foundation model…
Conventional and unconventional superconductivity, respectively, arise from attractive (electron-phonon) and repulsive (many-body Coulomb) interactions with fixed-sign and sign-reversal pairing symmetries. Although heavy-fermions, cuprates,…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
We report superconductivity with $T_{c,onset}$=$\sim$10K in Pr$_{2}$Ba$_{4}$Cu$_{7}$O$_{15-\delta}$ compound possessing metallic double chains. A reduction treatment on as-sintered samples causes not only the enhanced metallic conduction…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
This ``Perspective'' briefly reviews recent work showing that a class of organic superconductors have important similarities to the cuprate superconductors: (i) There is competition betweeen superconductivity and antiferromagnetism. (ii)…
Superconductivity in novel bismuth-sulphur superconductors has attracted large research efforts, both experimental and theoretical, but a consensus on the nature of superconductivity in these materials has yet to be reached. Using density…
We present a comprehensive computational investigation of electron-phonon interactions in MXH$_3$ hydride compounds, where $M$ represents alkali and post-transition metals, and $X$ denotes 3$d$, 4$d$, and 5$d$ transition metals. Our density…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…