Related papers: Superionic diffusion through frustrated energy lan…
Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…
Several experiments reveal the inhomogeneous character of the superconducting state that occurs when the carrier density of the two-dimensional electron gas formed at the LaXO3/SrTiO3 (X=Al or Ti) interface is tuned above a threshold value…
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
Bi$_{2}$Se$_{3}$ is a topological insulator whose unique properties result from topological surface states (TSS) in the band gap. Low energy ion scattering can determine the properties of the outermost few atomic layers of a solid. The…
We investigate the mechanism of the resonant X-ray scattering on the Ti $K$ edge region of YTiO$_3$ using the band structure calculation combined with the local density approximation. A large intensity is obtained for the orbital…
Strain engineering of perovskite oxide thin films has proven to be an extremely powerful method for enhancing and inducing ferroelectric behavior. In ferroelectric thin films and superlattices, the polarization is intricately linked to…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Gas diffusion electrodes are commonly used in high energy density metal-air batteries for the supply of oxygen. Hydrophobic binder materials ensure the coexistence of gas and liquid phase in the pore network. The phase distribution has a…
The excellent light yield proportionality of europium-doped strontium iodide (SrI$_2$:Eu) has resulted in state-of-the-art $\gamma$-ray detectors with remarkably high energy resolution, far exceeding that of most halide compounds. In this…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
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 single crystal of tris(thiourea)zinc sulphate (Zn[CS(NH2)2]3SO4) was irradiated by 150 MeV Au9+ swift heavy ions and analyzed in comparison with pure crystal for crystalline perfection and optical properties. The Fourier transform…
We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
We report the discovery of superconductivity at Tc = 3.7 K in the new ternary lithium silicide Li2IrSi3. The crystal structure of Li2IrSi3 consists of IrSi6 antiprisms connected by Si triangles, giving rise to a three dimensional framework…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…