Related papers: A multi-technique approach to understanding delith…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…
A metal-oxide film can be used as a hydrogen-isotope permeation barrier in the fuel circulation system for nuclear fusion. We fabricated Er$_2$O$_3$ thin film on a type 316L stainless-steel substrate by using a metal-organic chemical vapor…
LiV$_2$O$_4$ is a mixed-valent spinel oxide and one of a few transition-metal compounds to host a heavy fermion phase at low temperatures. While numerous experimental studies have attempted to elucidate how its 3$d$ electrons undergo giant…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
Molybdenum disulfide (MoS2) is a widely studied layered material for electronic, optical, and catalytic applications. It can host lithium ions between the van der Waals layers, which triggers a phase transition between the semiconducting 2H…
Single phase, c-axis oriented, e-doped, Sr1-xLaxCuO2 thin films were epitaxially grown on KTaO3 and DyScO3 substrates by reactive rf sputtering. As-grown films being insulating due to oxygen excess, oxygen reduction is necessary to observe…
The perturbation method for the analysis of thin, manifestly deformed films is given. The application of the method the excitons in the film has shown that those have the effective mass essentially depending on the propagation direction.…
Titanium dioxide is one of the most widely used wide bandgap materials. However, the TiO2 deposited on a substrate is not always transparent leading to a loss in efficiency of the device, especially, the photo response. Herein, we show that…
Machine Learning (ML) and Deep Learning (DL) based framework have evolved rapidly and generated considerable interests for predicting the properties of materials. In this work, we utilize ML-DL framework to predict the electrochemical…
We consider two stacked ultra-thin layers of different liquids on a solid substrate. Using long-wave theory, we derive coupled evolution equations for the free liquid-liquid and liquid-gas interfaces. Linear and non-linear analyses show…
In this work, we simulate the spectral emissivity of various stoichiometric crystal phases of Mo$_x$Si$_y$ compounds using density functional perturbation theory. The dielectric function, including electronic and ionic contributions, is…
Layered LiMO2 (M = Ni, Co, Mn, and Al mixture) cathode materials used for Li-ion batteries are reputed to be highly reactive through their surface, where the chemistry changes rapidly when exposed to ambient air. However, conventional…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
The failure of heterogeneous materials with microstructures is a complex process of damage nucleation, growth and localisation. This process spans multiple length scales and is challenging to simulate numerically due to its high…
Strain engineering is a powerful approach for tuning various properties of functional materials. The influences of lattice strain on the Li-ion migration energy barrier of lithium-ions in layered LiCoO2 have been systemically studied using…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Two-dimensional metal oxides play an important role in electronics and optoelectronics, and it is still a challenge to obtain thin oxides film. Here, a fluidic exfoliation method is applied to synthesis the metal oxides film by using…
Epitaxial thin films have been utilised to investigate the radiolytic dissolution of uranium dioxide interfaces. Thin films of UO$_2$ deposited on single crystal yttria stabilised zirconia substrates have been exposed to water in the…
During the first charge-discharge cycle, silicon-based batteries show an important capacity loss because of the formation of the solid electrolyte interphase (SEI) and morphological changes due to expansion-contraction sequence upon…