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Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
The reliability and safety of lithium-ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this…
Downsizing well-established materials to the nanoscale is a key route to novel functionalities, in particular if different functionalities are merged in hybrid nanomaterials. Hybrid carbon-based hierarchical nanostructures are particularly…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
Topological quantum materials (TQMs) have symmetry protected band structures with useful electronic properties that have applications in information, sensing, energy, and other technologies. In the past 10 years, the applications of TQMs in…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
Lead-free halide double perovskites A$_{2}$M(I)M(III)X$_{6}$ have garnered significant attention in the past decade as promising alternatives to CsPbX$_{3}$ perovskites, addressing concerns related to lead toxicity and material instability.…
Multivalent ions exchange multiple electrons during redox reactions, leading to the possibility of improved energy storage performance. A variety of multivalent ions, including zinc (Zn$^{2+}$), magnesium (Mg$^{2+}$), calcium (Ca$^{2+}$),…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal the stage-n structures, including…
Metal-organic frameworks (MOFs), which are self-assemblies of metal ions and organic ligands, provide a tunable platform to search a new state of matter. A two-dimensional (2D) perfect kagome lattice, whose geometrical frustration is a key…