相关论文: Hole polaron assisted oxygen ion migration in Li$_…
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
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…
By combining first principles calculations and experimental XPS measurements, we investigate the electronic structure of potential Li-ion battery cathode materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that determine…
Distortions of the oxygen sublattice couple to $e_g$ orbitals of Mn$^{3+}$ and drive a cooperative Jahn-Teller (orbital ordering) transition in LaMnO$_3$. A simple model for this transition is studied. Without further adjustment, the model…
I give a brief overview of a polaron formation in three distinct transition metal oxides: (i) spin polaron when a hole is added to the antiferromagnetic (AF) ordered plane in La$_2$CuO$_4$, (ii) orbital polaron when a hole is added to the…
Polarons are quasiparticles that arise from the coupling of electrons or holes with ionic vibrations in polarizable materials. Typically, they are either localized at a single atomic site or delocalized over multiple sites. However, after…
Acceptor-doped perovskite oxides like BaZrO$_3$ are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxide fuel cells and hydrogen separation membranes. While ionic…
We report on experiments of spin filtering through ultra-thin single-crystal layers of the insulating and ferromagnetic oxide BiMnO3 (BMO). The spin polarization of the electrons tunneling from a gold electrode through BMO is analyzed with…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
Oxidizing Fe-doped BaTiO$_3$ is commonly expected to convert substitutional Fe$^{3+}$ acceptors into formal Fe$^{4+}$ centers. Yet, the experimentally accessible picture based on electron-paramagnetic resonance (EPR) is dominated by…
Oxides with $4d$/$5d$ transition metal ions are physically interesting for their particular crystalline structures as well as the spin-orbit coupled electronic structures. Recent experiments revealed a series of $4d$/$5d$ transition metal…
So far, magneto-ionics, understood as voltage-driven ion transport in magnetic materials, has largely relied on controlled migration of oxygen ion/vacancy and, to a lesser extent, lithium and hydrogen. Here, we demonstrate efficient,…
When holes are doped into a Mott-Hubbard type insulator, like lightly doped manganites of the La(1-x)CaxMnO3 family, the cooperative Jahn-Teller distortions and the appearance of orbital ordering require an arrangement of Mn(3+)/Mn(4+) for…
By resonant x-ray scattering at the Mn K-edge on La7/8Sr1/8MnO3, we show that an orbital polaron lattice (OPL) develops at the metal-insulator transition of this compound. This orbital reordering explains consistently the unexpected…
A theoretical study of the influence of pressure on the dielectric relaxation related with polaron tunneling and phonon assisted hopping in disordered solids is developed. The sign and absolute value of the migration volume, which is…
The understanding of the Physics underlying the performances of organic spin-valve devices is still incomplete. According to some recent models, spin transport takes place in an impurity band inside the fundamental gap of organic…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…
Linearly polarized, non-masing, rotational lines have been detected for the first time in the interstellar medium. This effect occurs in molecular clouds with a magnetic field, and traces the field direction, offering an alternative…
One of the main degradation mechanisms of methylammonium lead iodine (MAPI), which is an important material for perovskite based solar cells, is the migration of iodide ions. It is believed that this phenomenon is in fact dominated by the…