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Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
Liquid-liquid equilibrium (LLE) phase diagrams have been determined, by means of the critical opalescence method with a laser scattering technique, for the mixtures 4-phenylbutan-2-one + CH$_3$(CH$_2$)$_n$CH$_3$ ($n = 10,12,14$) and for…
We report the superconducting transition temperature of 6Li between 16-26 GPa, the lightest system to exhibit superconductivity to date. The superconducting phase diagram of 6Li is compared to that of 7Li through simultaneous measurement in…
Density functional calculations of the electronic structure are used to elucidate the bonding of Li$_3$AlH$_6$. It is found that this material is best described as ionic, and in particular that the [AlH$_6$]$^{3-}$ units are not reasonably…
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\pi$ molecular orbitals in organic molecules containing $\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$…
Group 14 Zintl clusters are promising molecular building blocks for nanoscale architecture. Endohedral variants, which encapsulate d/f-block metals within p-block semimetal cages, provide insights into intermetallic bonding and compound…
Over 150 solvents have been so far probed to dissolve light fullerenes - with quite moderate success. Based on unusual electronic properties of the C60 fullerene and room-temperature ionic liquids (RTILs), we hereby propose to use their…
Honeycomb layered oxides with monovalent or divalent, monolayered cationic lattices generally exhibit myriad crystalline features encompassing rich electrochemistry, geometries and disorders, which particularly places them as attractive…
Growing energy storage demands on lithium-ion batteries necessitate exploration of new electrochemical materials as next-generation battery electrode materials. In this work, we investigate the previously unexplored electrochemical…
In order to find out capable molecular source of astronomically well observed infrared (IR) spectrum, asymmetric molecular configuration polycyclic aromatic hydrocarbon (PAH) was analyzed by the density functional theory (DFT) analysis.…
Recently, we reported the observation of superconductivity at ~0.5 K in a La2O2M4S6-type (M: metal) layered oxychalcogenide La2O2Bi3AgS6, which is a layered compound related to the BiS2-based superconductor system but possesses a thicker…
The newest homologous series of superconducting As-pnictides, LiFeAs (Li111) and NaFeAs (Na111) have been synthesized and investigated. Both crystallize with the layered tetragonal anti-PbFCl-type structure in P4/nmm space group.…
Ether-based electrolytes exhibit excellent compatibility with Li metal anodes, but their instability at high voltages limits their use in high-voltage Li metal batteries. To address this issue, we introduce an alternative perfluorobutane…
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…
We investigate low-temperature electronic states of the series of organic conductors $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)M(C$_2$O$_4$)$_3$]G, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, and M and G represent trivalent…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…