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Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
A solid electrolyte having the ionic conductivity comparable to that of conventional liquid electrolyte can be used in All Solid State Batteries (ASSB's). The series Li6.75+xLa3-xSrxZr1.75Ta0.25O12 (x = 0 to 0.20) was synthesized to improve…
Polymer electrolytes present a promising solution to the challenges posed by aqueous electrolytes in energy storage systems, offering the flexibility needed for wearable electronics. Despite the increasing interest in polymer…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
The realization of green and economically friendly energy storage systems needs materials with outstanding properties. Future batteries based on Na as an abundant element take advantage of non-flammable ceramic electrolytes with very high…
7Li NMR diffusometry and relaxometry are combined with electrochemical impedance spectroscopy to compare the mechanisms for the dynamics and transport of lithium ions in disordered and crystalline electrolytes with argyrodite composition…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
In 2023, superconductivity in La$_3$Ni$_2$O$_7$ was discovered under high pressures above approximately 14 GPa. In addition to its high transition temperature ($T_{\mathrm{c}} \simeq 80$ K), the structural resemblance to…
We report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C composite material as a cathode for cost-effective sodium-ion batteries. A novel…
Monosubstituted nitrotoluenes serve as important model compounds for nitroaromatic energetic molecules such as trinitrotoluene. This work investigates the ultrafast nuclear dynamics of 3- and 4-nitrotoluene radical cations using femtosecond…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
In the quest of finding novel and efficient batteries, a great interest has raised in K-based honeycomb layer oxide materials both for their fundamental properties and potential applications. A key issue in the realization of efficient…
Sodium niobate (NaNbO$_{3}$) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its performance can be hindered by irreversible phase transitions and…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
The limitations of conventional conductive agents in lithium-ion batteries, such as carbon black and graphite flakes, have driven the search for high-performance alternatives. Carbon nanotubes (CNTs) and graphene offer exceptional…
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.…
The interplay of superconductivity with electronic and structural instabilities on the kagome lattice provides a fertile ground for the emergence of unusual phenomena. The vanadium-based kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Rb, Cs) exhibit…
Calcium carbonate plays a crucial role in the global carbon cycle, and its phase diagram has always been of significant scientific interest. In this study, we used molecular dynamics (MD) to investigate several structural phase transitions…