相关论文: Interfacial Strain Effects on Lithium Diffusion Pa…

When considering transition-metal dichalcogenides (TMDCs) in van der Waals (vdW) heterostructures for periodic ab-initio calculations, usually, lattice mismatch is present, and the TMDC needs to be strained. In this study we provide a…

We show that the magnetic anisotropy in spinel-structure CoCr$_2$O$_4$ thin films exhibits a strain dependence in which compressive strain induces an out-of-plane magnetic easy axis and tensile strain an in-plane easy axis, exactly opposite…

Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching levels at which fundamental electrical, optical, and…

We investigate the impact of mechanical strains and a perpendicular electric field on the electronic and magnetic ground-state properties of two-dimensional monolayer CrI$_3$ using density functional theory. We propose a minimal spin model…

Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…

Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…

The discovery of ambient-pressure superconductivity with $T_{c,\text{onset}} > 40$ K in {\LNO} (LNO) thin films grown on the SrLaAlO$_4$ (SLAO) substrate with compressive ($\varepsilon\approx-2\%$) epitaxial strain provides a unique…

We investigate in the framework of Landau theory the distortion of the strain fields at the interface of two dissimilar ferroelastic oxides that undergo a structural cubic-to-tetragonal phase transition. Simple analytical solutions are…

In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…

The mixed-valent spinel LiV$_{2}$O$_{4}$ is known as the first oxide heavy-fermion system. There is a general consensus that a subtle interplay of charge, spin, and orbital degrees of freedom of correlated electrons plays a crucial role in…

Using interlayer interaction to control functional heterostructures with atomic-scale designs has become one of the most effective interface-engineering strategies nowadays. Here, we demonstrate the effect of a crystalline LaFeO3 buffer…

Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…

A systematic study is performed on the spinel oxide, i.e. LiTi2O4 thin films oriented along [111]-, [110]-, and [001]-directions, to reveal the crystallographic dependence of transport properties. With decreasing temperature, the LiTi2O4…

Epitaxial bilayered thin films consisting of La0.6Sr0.4MnO3 (LSMO) and 0.7 Pb(Mg1/3Nb2/3)O3 0.3 PbTiO3 (PMN-PT) layers of relatively different thicknesses were fabricated on LaNiO3 coated LaAlO3 (100) single crystal substrates by pulsed…

The limitation of commercially available single-crystal substrates and the lack of continuous strain tunability preclude the ability to take full advantage of strain engineering for further exploring novel properties and exhaustively…

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…

Strain engineering offers a powerful route to tailor topological electronic structures in correlated oxides, yet conventional epitaxial strain approaches introduce extrinsic factors such as substrate-induced phase transitions and…

Using equilibrium and non-equilibrium molecular dynamic (MD) simulations, we found that engineering the strain on the graphene planes forming a channel can drastically change the interfacial friction of water transport through it. There is…

Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, various strategies have been proposed,…