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Electromechanical activity, remanent polarization states, and hysteresis loops in paraelectric TiO2 and SrTiO3 are observed. The coupling between the ionic dynamics and incipient ferroelectricity in these materials is analyzed using…
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic {\alpha}-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show…
The transient behaviour of organic electrochemical transistors (OECT) is complex due to mixed ionic-electronic properties that play a central role in bioelectronics, sensing and neuromorphic applications. We investigate the impedance…
When ions move through solids, they interact with the solid's constituent atoms and cause them to vibrate around their equilibrium points. This vibration, in turn, modifies the potential landscape through which the mobile ions travel.…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Sub-nanometer aqueous clusters containing a single trivalent metal cation can exhibit charge-induced structural instabilities. Here, we present computational evidence that clusters containing a single \ce{Fe^{3+}}, \ce{Lu^{3+}}, or…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
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…
We report the polarization, displacement current and leakage current behavior of a trivalent nonpolar cation Al cation substituted lead free ferroelectric NBT-BT electroceramics with tetragonal phase and P4mm space group symmetry. Nearly…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Ion transport is a fundamental process in many physical, chemical, and biological phenomena, and especially in electrochemical energy conversion and storage. Despite its immense importance, demonstrations of label-free, spatially and…
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous understanding of oxygen diffusion in titanium relied on interstitial lattice sites that were recently found to be unstable, making…
Fundamental electronic principles underlying all transition metal compounds are the symmetry and filling of the $d$-electron orbitals and the influence of this filling on structural configurations and responses. Here we use a sensitive…
The concept of random walk, in which particles or waves undergo multiple collisions with the microscopic constituents of a surrounding medium, is central to understanding diffusive transport across many research areas. However, this…
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this temperature the formation of ice XI is kinetically hindered…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
We propose a general theory of charge, spin, and orbital diffusion based on Keldysh formalism. Our findings indicate that the diffusivity of orbital angular momentum in metals is much lower than that of spin or charge due to the strong…
Strong coupling among external voltage, electrochemical potentials, concentrations of electronic and ionic species, and strains is a ubiquitous feature of solid state mixed ionic-electronic conductors (MIECs), the materials of choice in…