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Blend solid polymer electrolyte based on PEO, PVP complexed with lithium LiBOB were synthesized by solution cast technique and impact of LiBOB on the morphology, structure, and electrochemical properties is examined. The XRD and FESEM…
In recent years, the mixed phosphates based polyanionic electrode materials have attracted great attention in sodium-ion batteries due to their structural stability during cycling and open framework for ion diffusion. Here, we report the…
Niobium is one of the most studied superconductors, both theoretically and experimentally. It is tremendously important for applications, and it has the highest superconducting transition temperature, $T_{c}=9.33$ K, of all pure metals. In…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
To explore underlying mechanism for the superconducting phase in recent discovered aromatic hydrocarbons, we carry out the first-principles calculations on benzene, the basic and the simplest unit of the series and examine the structural…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…
The temperature dependent dielectric properties revealed re-entrant relaxor behaviour (Tm ~130 K and 210 K for 1 kHz) below a high temperature diffused phase transition, Tc ~270 K in lead cobalt niobate (PCN). Multiple positive/negative…
Searching for efficient and high-performance cathode materials for rechargeable magnesium ion batteries (RMBs) is urgent for exploring sustainable energy technologies. However, the majority of cathode materials for RMBs usually suffer from…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
This paper presents synthesis methods and multifunctional properties of porous Co3O4 nanoplatelets and nanowires. Surprisingly, significantly superior Li-ion battery performance compared to other cathode materials is exhibited in the same…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
Electrolyte gating is a powerful technique for accumulating large carrier densities in surface two-dimensional electron systems (2DES). Yet this approach suffers from significant sources of disorder: electrochemical reactions can damage or…
Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity…
We report on the discovery, structural analysis, and the physical properties of Nb$_4$SiSb$_2$ -- a hitherto unknown compound crystallizing in the V$_4$SiSb$_2$-type structure with the tetragonal space group $I4/mcm$ and unit cell…
We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and…
Superconducting bismuthates (Ba,K)BiO$_{3}$ (BKBO) constitute an interesting class of superconductors in that superconductivity with a remarkably high $T_\mathrm{c}$ of 30 K arises in proximity to charge density wave (CDW) order. Prior…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…