Related papers: Exploration of oxyfluoride frameworks as Na-ion ca…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters…
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…
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…
Na-ion batteries (NIBs), which are recognized as a next-generation alternative technology for energy storage, still suffer from commercialization constraints due to the lack of low-cost, high-performance cathode materials. Since our first…
Memory devices based on resistive switching (RS) have not been fully realised due to lack of understanding of the underlying switching mechanisms. Nature of ion transport responsible for switching and growth of conducting filament in…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
Sodium-ion batteries (SIBs) are cost-effective alternatives to lithium-ion batteries (LIBs), but their low energy density remains a challenge. Current electrode designs fail to simultaneously achieve high areal loading, high active content,…
Multifunctional materials can exhibit emergent behavior from the coupling of two or more different properties. For example, coupling between magnetic and ferroelectric order enables electrical control of the magnetic state, enabling for…
Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
The physics of the "Pi" phase shift in ferromagnetic Josephson junctions enables a range of applications for spin-electronic devices and quantum computing. In this respect our research is devoted to the evaluation of the best materials for…
Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO$_3$ and PbTiO$_3$ exhibit substantial…
The practical application of sodium-ion hybrid capacitors is limited by their low energy densities resulted from the kinetics mismatch between cathodes and anodes, and the fire safety related to the flammable electrolyte-separator system.…
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). Despite Pb's toxicity and its high molecular weight, lead is…
The functionality of ferroelectrics is often constrained by their Curie temperature, above which depolarization occurs. Lithium (Li) is the only experimentally known substitute that can increase the Curie temperature in ferroelectric…