相关论文: Effect of disorder and doping on electronic struct…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
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…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
In order to manipulate the properties of graphene, its very important to understand the electronic structure in presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by…
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…
We present experimental results on thermoelectric power ({\em S}) and electrical resistivity ($\rho $) of pseudobinary alloys Ho(Al$_x$Co$_{1-x}$)$_2$ ($0 \leq x \leq 0.1 $), in the temperature range 4.2 K to 300 K. The work focuses on the…
We study a simplified model of the electronic structure of compounds of the type of La$_{1-x}$Sr$_x$MnO$_3$. The model represents each Mn$^{4+}$ ion by a spin S=1/2, on which an electron can be added to produce Mn$^{3+}$. We include two…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
We examine the effect of structural disorder and dynamical lattice fluctuation on charge migration dynamics starting from a birth of local exciton in a quantum network of molecular aggregates by using model Hamiltonians having complicate…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…