相关论文: Interfacial Strain Effects on Lithium Diffusion Pa…
The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of…
We consider the effects of anisotropic coherency strain (due to lattice mismatch) on phase separation in intercalation materials, motivated by the high-rate Li-ion battery material \fepo. Using a phase-field model coupled to elastic…
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first…
Monolayers of transition metal dichalcogenides (TMDs) have a remarkable excitonic landscape with deeply bound bright and dark exciton states. Their properties are strongly affected by lattice distortions that can be created in a controlled…
Thin film effects on the Magnetocrystalline Anisotropy Energy (MAE) of MnN were studied using density functional theory (DFT). Initially, strain effects on bulk MnN were considered as a proxy for lattice-matching induced strain and a linear…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…
The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly…
Electrical triggering of a metal-insulator transition (MIT) often results in the formation of characteristic spatial patterns such as a metallic filament percolating through an insulating matrix or an insulating barrier splitting a…
Recently a metallic state was discovered at the interface between insulating oxides, most notably LaAlO3 and SrTiO3. Properties of this two-dimensional electron gas (2DEG) have attracted significant interest due to its potential…
Stanene, the two-dimensional monolayer form of tin, has been predicted to be a 2D topological insulator due to its large spin--orbit interaction. However, a clear experimental demonstration of stanene's topologically nontrivial properties…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Low-loss magnetic insulating thin films are promising for information transport via magnons, where isotropic in-plane magnon propagation is desirable. We report nonlocal measurements of electrically and thermally generated magnons in…
We report a first-principles study of defect thermodynamics and transport in spinel-type lithium manganese oxide LiMn$_2$O$_4$, an important lithium-ion battery electrode material, using density-functional theory and the…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered…
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…
The epitaxy of MoO2 on c_plane sapphire substrates is examined. A theoretical approach, based on density functional theory calculations of the strain energy, allowed to predict the preferred layer/substrate epitaxial relationships. To test…
In this paper, we have studied the effect of strain relaxation on magneto-transport properties of La_0.7Ca_0.3MnO_3 epitaxial films (200 nm thick), which were deposited by pulsed laser deposition technique under identical conditions. All…
We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO$_3$ thin films. We focus on separating the effects resulting from…