Related papers: Exploration of oxyfluoride frameworks as Na-ion ca…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Halide perovskites are a versatile class of semiconductors employed for high performance emerging optoelectronic devices, including flexoelectric systems, yet the influence of their ionic nature on their mechanical behaviour is still to be…
Sodium niobate, a lead-free ferroic material, hosts delicately-balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here, we show that the resulting macroscopic ferroelectricity…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
The search for room-temperature magnetocaloric materials for refrigeration has led to investigations of double perovskites. In particular, a puzzle has appeared in the La$_2$MnNiO$_6$, La$_2$MnCoO$_6$ and La$_2$MnFeO$_6$ family of…
The polycrystalline Bi1-xHoxFeO3 (x=0, 0.05, 0.1) compounds were synthesized by conventional solid-state route. Rietveld refinement reveals that all the compounds were stabilized in rhombohedral structure with R3c (IUCr No. 161) space…
Magnetic metal-organic frameworks (MMOFs), where magnetic metal nodes are connected into a crystal structure by organic linkers, have a potential to host exotic magnetic states. We present a study of bulk magnetic properties of four…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
Hybrid lead halide perovskites exhibit a delicate interplay between average crystallographic symmetry, local structural disorder and A-site orientational dynamics, giving rise to unusual vibrational and electronic behaviour. Here, we…
The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Green's functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are…
Luminescent metal-organic frameworks (LMOFs) are promising materials for organic light-emitting diode (OLED) alternatives to silicate-based LEDs due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates…
A detailed high-resolution, variable temperature powder diffraction study of the fluoro-perovskites NaFeF$_3$ and NaCoF$_3$ is performed to probe their orbital ordering transitions. Through analysis of the symmetry adapted macrostrains and…
Metal-organic framework (MOF) UiO-66 nanocrystals were previously believed to be piezo/ferro-electrically inactive because of their centrosymmetric lattice symmetries (Fm-3m (225)) revealed by Powder X-ray diffraction. However, via delicate…
The overpotential, dissociation rate, electrode potential distributions and current density are suggested in this study to analyze the Nickel Vanadium Redox Flow Battery (NVRFB). Due to its large capacity and ecofriendly properties, NVRFB…
The development of photonic integrated circuits would benefit from a wider selection of materials that can strongly-control near-infrared (NIR) light. Transition metal dichalcogenides (TMDs) have been explored extensively for visible…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B$^{\prime}$)O$_3$ perovskite alloys Pb(Zr$_{1/2}$Ti$_{1/2}$)O$_3$ (PZT) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN). Quantum chemistry…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…