相关论文: Hole polaron formation and migration in olivine ph…
Materials with the olivine LixMPO4 structure form an important new class of materials for rechargeable Li batteries. There is significant interest in their electronic properties because of the importance of electronic conductivity in…
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…
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…
Small polarons (SPs) are known to exist in most important transition metal oxides (TMOs); however, the nature of small polaron formation remains enigmatic, and a fundamental understanding of how SPs impact the intrinsic electronic structure…
Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…
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…
Lithium iron phosphate (LixFePO4), a cathode material used in rechargeable Li-ion batteries, phase separates upon de/lithiation under equilibrium. The interfacial structure and chemistry within these cathode materials affects Li-ion…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting…
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.
In a solid, electrons can be scattered both by phonons and other electrons. First proposed by Landau, scattering by phonons can lead to a composite entity called a polaron, in which a lattice distortion traps an itinerant electron (or hole)…
Iron tungstate (FeWO$_4$) and manganese tungstate (MnWO$_4$) belong to a family of wolframite-type materials that has applications in various areas, including supercapacitors, batteries, and multiferroics. A detailed understanding of bulk…
A mobile impurity immersed in a non-interacting Fermi sea is dressed by the gapless particle-hole excitations of the fermionic medium. This conventional Fermi-polaron setting is well described by the so-called ladder approximation, which…
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…