相关论文: Polaron and Strain Effects on Ion Migration in WO$…
Oxygen ion migration in Li2MnO3 was systematically studied by first-principles calculations. Hole polaron is found effective to lower the migration barrier of oxygen ion.
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
Strain engineering is a powerful approach for tuning various properties of functional materials. The influences of lattice strain on the Li-ion migration energy barrier of lithium-ions in layered LiCoO2 have been systemically studied using…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. Strain is often…
Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generations of electronic devices with enhanced functionalities. The…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
We investigate the impact of OH- ions incorporation on the lattice strain and spontaneous polarization of BaTiO3 nanorods synthesized under different conditions. It was confirmed that the lattice strain depends directly on Ba…
The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Voltage control of magnetism via magneto-ionics, where ion transport and/or redox processes drive magnetic modulation, holds great promise for next-generation memories and computing. This stems from its non-volatility and ability to…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment,…
We use the Mott-Littleton approach to evaluate polarisation energies in LaMnO$_3$ lattice associated with holes localized on both Mn$^{3+}$ cation and O$^{2-}$ anion. The full (electronic and ionic) lattice relaxation energy for a hole…
Electrodynamic properties of La-doped SrTiO3 thin films with controlled elemental vacancies have been investigated using optical spectroscopy and thermopower measurement. In particular, we observed a correlation between the polaron…
Polarons are the primary charge carriers in organic materials. A deep understanding of their properties can open channels for novel optoelectronic applications. By applying electric and magnetic fields, we investigate the influence of…
With excellent efficiencies being reported from multiple labs across the world, device stability and the degradation mechanisms have emerged as the key aspects that could determine the future prospects of perovskite solar cells. However,…
Examination of the electrical resistivities of iron pnictides shows that they can be accounted by conduction by polarons. Their activation energies show a linear behaviour with the critical temperatures of the spin density waves (SDW), T*,…
At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to…