Related papers: Tailoring Native Defects in LiFePO4: Insights from…
Here we report fabrication of flexible and stretchable battery composed of strain free LiFePO4 cathode, Li4Ti5O10 anode and a solid poly ethylene oxide (PEO) electrolyte as a separator layer. The battery is developed in a view of smart…
First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…
The increasing relevance of energy storage technologies demands high-capacity cathode materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li$_5$FeO$_4$ has emerged as a high-capacity cathode material exhibiting…
Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
Charge profiles in liquid electrolytes are of crucial importance for applications, such as supercapacitors, fuel cells, batteries, or the self-assembly of particles in colloidal or biological settings. However, creating localised (screened)…
Li3VO4/C composites have been synthesized by a sol-gel method and post-annealing at 650 {\deg}C for 1 h in N2 flow using either tartaric acid, malic acid, or glucose as both chelating agents and carbon source. The presence of these organic…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
Mechanical degradation in electrode materials during successive electrochemical cycling is critical for battery lifetime and aging properties. A common strategy to mitigate electrode mechanical degradation is to suppress the volume…
In this study, we employ a first-principles approach to conduct a comprehensive investigation of the properties of nine common native point defects in cubic boron nitride. This analysis combines standard semi-local and dielectric hybrid…
We present a microscopic investigation of frequently observed impurity-induced states in stoichiometric LiFeAs using low temperature scanning tunneling microscopy and spectroscopy (STM/STS). Our data reveal seven distinct well defined…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Following the successful utilization of LiFePO4 as a novel cathode material for rechargeable lithium batteries, interest and efforts have grown in the research of another olivine structured material LiMnPO4 due to its higher operating…
We propose a design concept for tailoring the local density of optical states (LDOS) in dielectric nanostructures, based on the phase distribution of the scattered optical fields induced by point-like emitters. First we demonstrate that the…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…