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Functoinal polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both transport and mechanical properties. In this work, a model ionic conductive polymer…
Recent experiments have identified fascinating electronic orders in kagome materials, including intriguing superconductivity, charge density wave (CDW) and nematicity. In particular, some experimental evidence for AV$_3$Sb$_5$ (A = K,Rb,Cs)…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
This paper summarises an investigation of the effects of low amplitude noise and periodic driving on phase space transport in 3-D Hamiltonian systems, a problem directly applicable to systems like galaxies, where such perturbations reflect…
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…
We investigate the specific influence of structural disorder on the suppression of antiferromagnetic order and on the emergence of cuprate superconductivity. We single out pure disorder, by focusing on a series of…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion…
We calculate several diagonal and non-diagonal fluctuations of conserved charges in a system of 2+1+1 quark flavors with physical masses, on a lattice with size $48^3\times12$. Higher order fluctuations at $\mu_B=0$ are obtained as…
The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
Proton ceramic fuel cells (PCFCs) achieve high efficiency at reduced operating temperatures, but their performance is often limited by slow oxygen reduction reaction (ORR) kinetics at the cathode. The BaCoFeZrY (BCFZY) perovskite family is…
Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high concentrations of oxygen vacancies while retaining a…
The discovery of superconductivity in La3Ni2O7 has attracted significant research interest in the field of nickelate superconductors. Despite extensive studies on pristine La3Ni2O7, the impact of oxygen vacancies (VO), a common type of…
The effects of chain disorder on superconductivity in YBa_2Cu_3O_{7-\delta} are discussed within the context of a proximity model. Chain disorder causes both pair-breaking and localization. The hybridization of chain and plane wavefunctions…
Cation ordering is most common process detected in A$_{3}$B'B"$_{2}$O$_{9}$-based complex perovskites. Some important physical features of this system are due to the B-site ordering at long and short range. For microwave applications as…
We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…
We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…