Related papers: Oxide spinels with superior Mg conductivity
Micro-solid oxide fuel cells based on thin films have strong potential for use in portable power devices. However, devices based on silicon substrates typically involve thin-film metallic electrodes which are unstable at high temperatures.…
The quantum mechanical tunnelling process conserves the quantum properties of the particle considered. As applied to solid-state tunnelling (SST), this physical law was verified, within the field of spintronics, regarding the electron spin…
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…
The list of materials systems displaying both electric and magnetic long range order is short. Oxides, however, concentrate numerous examples of multiferroicity with, in some cases, a large magnetoelectric coupling. As a result, a fruitful…
Two-dimensional (2D) materials are suitable hosts for the intercalation of extrinsic guest ions such as Li+, Na+ and K+ as the interlayer coupling is weak. This allows ion intercalation engineering of 2D materials, which may be a key to…
Zinc-based batteries offer good volumetric energy densities and are compatible with environmentally friendly aqueous electrolytes. Zinc-ion batteries (ZIBs) rely on a lithium-ion-like Zn$^{2+}$-shuttle, which enables higher roundtrip…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
We demonstrate thermally switchable chiroptical activity in a chiral spin crossover (SCO) material, where circular dichroism is significant in the low spin state but quenched in the high-spin state for both enantiomers. With magnetometry we…
A new nanofibrous material, consisting of a conductive carbon core and an external layer made of vanadium oxide, has been studied as a cathode for aluminium-ion batteries. The material enables a mixed-ion intercalation mechanism, resulting…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
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…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The Earth's mantle transition zone (MTZ) is widely recognized as a major water reservoir, exerting significant influence on the planet's water budget and deep cycling processes. Here, we employ crystal structure prediction and…
Transition metal dichalcogenides have been the primary materials of interest in the field of valleytronics for their potential in information storage, yet the limiting factor has been achieving long valley decoherence times. We explore the…
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…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
We present ab initio studies of structures, energetics, and diffusion properties of Mg in Si, Ge, and Sn diamond structures to evaluate their potential as insertion type anode materials for Mg batteries. We show that Si could provide the…
The ferrimagnetic spinel oxide Zn(x)Fe(3-x)O(4) combines high Curie temperature and spin polarization with tunable electrical and magnetic properties, making it a promising functional material for spintronic devices. We have grown epitaxial…