相关论文: Strain engineering of ion migration in LiCoO2
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Strain is commonly used in metal-oxide-semiconductor technologies to boost on-state performance. This booster has been in production for at least a decade. Despite this, a systematic study of the impact of strain on off-state leakage…
Elastic interactions play an important role in controlling irradiation damage evolution, but remain largely unexplored experimentally. Using transmission electron microscopy (TEM) and high-resolution on-axis transmission Kikuchi diffraction…
Multiband transport in superconductors is interesting both from an academic as well as an application point of view. It has been postulated that interband scattering can significantly affect the carrier dynamics in these materials. In this…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
We study electron transport in a strained graphene sheet subjected to a sequence of $N$ electrostatic and magnetic barriers. Employing a modified and improved transfer-matrix framework, we examine how the transmission and reflection…
Metal-to-insulator phase transitions in complex oxide thin films are exciting phenomena which may be useful for device applications, but in many cases the physical mechanism responsible for the transition is not fully understood. Here we…
Rare-earth monopnictides have attracted much attention due to their unusual electronic and topological properties for potential device applications. Here, we study rock-salt structured lanthanum monopnictides LaX (X = P, As) by density…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To…
Unlike conventional approaches where topological order is statically fixed post-synthesis, we demonstrate that a single external knob-strain-can independently modulate topological order and functional responses in the Tc-adsorbed penta-hexa…
We perform molecular dynamics simulations to study lithium dynamics in a model of LiPO$_3$ glass at temperatures below the glass transition. A straightforward analysis of the ionic trajectories shows that lithium diffusion results from…
We investigated the effect of the tensile strain on the spin splitting at the n-type interface in LaAlO$_3$/SrTiO$_3$ in terms of the spin-orbit coupling coefficient $\alpha$ and spin texture in the momentum space using first-principles…
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…