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Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works.…
Matter under irradiation may enter unusual transient states, outside of its equilibrium phase diagram. One of such states is a superionic-like state, in which one sublattice of a compound liquifies, whereas another one remains solid. Here,…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
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…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
We study superconductivity in the superionic phase of the clathrate hydride Li$_2$MgH$_{16}$, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. By employing the stochastic path-integral approach, we…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
A number of group III-metal oxides are studied via density functional theory in order to establish a possibility of nonthermal transition of these materials into a superionic state. Atomic and electronic properties of the materials are…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial…
We investigate the mechanism of formation of supermixed soliton-like states in bosonic binary mixtures loaded in ring lattices. We evidence the presence of a common pathway which, irrespective of the number of lattice sites and upon…
The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus…
Layered Sr0.35CoO2 has been synthesized by means of an ion exchange reaction from Na0.7CoO2. Resistivity measurements show that this material can be either metallic or semiconducting depending on the annealing conditions. Magnetic…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
In many transition metal compounds, in particular those containing Fe^{2+} and Co^{3+}, there occur spin-state transitions between low-spin and high-spin (or intermediate-spin) states. We show that typical interactions between similar…