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The two-dimensional polymer structure and lattice dynamics of the superionic conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The peculiar bonding architecture of this compound is definitely confirmed through the…
Higher-order topological insulators are unusual materials that can support topologically protected states, whose dimensionality is lower than the dimensionality of the structure at least by 2. Among the most intriguing examples of such…
Superionic conductors offer unique advantages for novel technological devices in various fields, such as energy storage and neuromorphic computing. Above 414 K, Cu2Se turns into a well-known superionic conductor via a phase transition, and…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
We report on the synthesis and characterization of two solid electrolytes, Li$_{10}$SnP$_2$S$_{12}$ and Li$_{11}$Si$_2$PS$_{12}$, which are based exclusively on abundant elements. Both compounds feature extremely high Li ion diffusivities,…
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently,…
We have investigated the interfacial electronic structure of La0.6Sr0.4MnO3 (LSMO)/ SrTiO3 (STO)/ LSMO heterojunctions utilizing the elemental selectivity of photoemission spectroscopy. The Ti 2p core-level spectra clearly show Ti4+ states…
Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. In this study, we have discovered an ultra-fast Li-ion transport phenomenon on the surface of carbonaceous materials,…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…
Moir\'e superlattices of semiconducting transition metal dichalcogenides (TMDCs) enable unprecedented spatial control of electron wavefunctions in an artificial lattice with periodicities more than ten times larger than that of atomic…
We construct a manifestly SO(4) x SO(4) invariant, supersymmetric extension of the closed string cubic interaction vertex and dynamical supercharges in light-cone string field theory on the plane wave space-time. We find that the effective…
Sr2IrO4 exhibits a novel insulating state driven by spin-orbit interactions. We report two novel phenomena, namely a large magnetoresistivity in Sr2IrO4 that is extremely sensitive to the orientation of magnetic field but exhibits no…
The electronic states near a surface or a domain wall in the p-wave superconductor are studied for the order parameter of the form p_x\pm i p_y-wave, which is a unitary odd-parity state with broken time-reversal symmetry. This state has…
Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…
We simulate static memory materials on a two-dimensional lattice. The bulk properties of such materials depend on boundary conditions. Considerable information can be stored in various local patterns. We observe local probabilities…
We suggest that the lithiation of pristine SnO forms a layered Li$_\text{X}$O structure while the expelled tin atoms agglomerate into 'surface' planes separating the Li$_\text{X}$O layers. The proposed lithiation model widely differs from…