相关论文: Crystal structure and collective oxygen transport …
The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and…
We report the synthesis and thermoelectric transport properties of As-doped layered pnictogen oxyselenides NdO0.8F0.2Sb1-xAsxSe2 (x < 0.7), which are predicted to show high-performance thermoelectric properties based on first-principles…
La2Mo2O9 (LAMOX) is a fast oxygen ion conductor which shows high oxygen ion conductivities comparable to those of yttria-sabilized zirconia (YSZ) . LAMOX is subject to a structural phase transition from the non-conductive monoclinic form to…
We study the connection between heat transport properties of systems coupled to different thermal baths in two separate regions and their underlying nonequilibrium dynamics. We consider classical systems of interacting particles that may…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
LaAlO3/SrTiO3 structures showing high mobility conduction have recently aroused large expectations as they might represent a major step towards the conception of all-oxide electronics devices. For the development of these technological…
The investigations of the crystal structure, magnetic and electronic properties of the Co$_3$BO$_5$ at high temperatures were carried out using powder x-ray diffraction, magnetic susceptibility, electrical resistivity, and thermopower…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
The recent co-optimization of memristive technologies and programming algorithms enabled neural networks training with in-memory computing systems. In this context, novel analog filamentary conductive-metal-oxide (CMO)/HfOx redox-based…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Recent progress in material design enables the study of correlated, low-temperature phases and associated anomalous transport in two-dimensional kagome systems. Here, we show that unconventional spin transport can arise in such systems even…
The thermodynamics of low-dimensional systems departs significantly from phenomenologically deducted macroscopic laws. Particular examples, not yet fully understood, are provided by the breakdown of Fourier's law and the ballistic transport…
We present our theoretical and numerical results on thermodynamic properties and the microscopic mechanism of two successive transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) obtained by Monte Carlo calculations of an…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
The organization of dopants in high temperature superconductors provides complex topological geometries that controls superconducting properties. This makes the study of dopants spatial distribution of fundamental importance. The mobile…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$…