相关论文: Stacking Faults Assist Lithium-Ion Conduction in a…
Scanning tunneling spectroscopy at very low temperature on homogeneously disordered superconducting Titanium Nitride thin films reveals strong spatial inhomogeneities of the superconducting gap $\Delta$ in the density of states. Upon…
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…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
The ionic conduction properties of the technologically important two-dimensional (2D) layered battery material Na2Mn3O7, with exceptional small-voltage hysteresis between charge and discharge curves, have been investigated as a function of…
Using a solid electrolyte to tune the carrier density in thin-film materials is an emerging technique that has potential applications in both basic and applied research. Until now, only materials containing small ions, such as protons and…
The nature of stacking faults - whether intrinsic or extrinsic - plays a pivotal role in defect-mediated processes in crystalline materials. Yet, current electron microscopy techniques for their reliable analysis remain limited to either…
Solid electrolytes are considered a potentially enabling component in rechargeable batteries that use lithium metal as the negative electrode, and thereby can safely access higher energy density than available with today's lithium ion…
Defect tolerance is a critical enabling factor for efficient lead-halide perovskite materials, but the current understanding is primarily on band-edge (cold) carriers, with significant debate over whether hot carriers (HCs) can also exhibit…
Vanadium silicide (V$_3$Si) is a promising superconductor for integration with silicon-based electronics, however the interfacial growth kinetics have a strong influence on the resulting superconducting properties and are not yet fully…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
Although the metalization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
We design, from first principles calculations, a novel family of thallium halide-based compounds as candidates for new high temperature superconductors, whose superconductivity is mediated by the recently proposed mechanism of non-local…
The pursuit of a unifying theory for non-BCS superconductivity has faced significant challenges. One approach to overcome such challenges is to perform systematic investigations into superconductors containing \textit{d}-electron metals in…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and superconducting properties of halogen-functionalized Mo2YX2 (Y = C, N; X = F, Cl, Br, I) MXene monolayers. Density functional theory…
Recently, Troyan et al (2019 arXiv:1908.01534) and Kong et al (2019 arXiv:1909.10482) extended near-room-temperature superconductors family by new yttrium superhydride polymorphs, YHn (n = 4,6,7,9), which exhibit superconducting transition…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…