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The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
The present work reviews the charge compensation in Ni based layered oxides (LiNi1-xMexO2 with x <= 0.2, Me = Co, Mn, space group R-3m) relating performance parameters to changes in the electronic and crystallographic structure of the…
This paper covers the theory and technological aspects of high-voltage design for ion sources. Electric field strengths are critical to understanding high-voltage breakdown. The equations governing electric fields and the techniques to…
The relationship between the interpore of anodic aluminum oxide (AAO) template and the influencing factors of electrolyte, temperature and oxidation voltage etc. was researched and summarized in this paper. It was pointed out that the…
The determination by powder neutron diffraction of the ambient temperature crystal structures of compounds in the NaxCoO2 family, for 0.3 < x <= 1.0, is reported. The structures consist of triangular CoO2 layers with Na ions distributed in…
Considering the expanding useofembedded devices equipped with rechargeable batteries, especially Li-ionbatteries that have higher power and energy density, the battery management systemis becomingincreasingly important. Infact,…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
The possibility of investigating the dynamics of solids on timescales faster than the thermalization of the internal degrees of freedom has disclosed novel non-equilibrium phenomena that have no counterpart at equilibrium. Transition metal…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
We report the electrochemical sodium-ion kiinetics and distribution of relaxation time (DRT) analysis of a newly designed mixed polyanionic NaFe$_{1.6}$V$_{0.4}$(PO$_{4}$)(SO$_{4}$)$_{2}$@CNT composite as a cathode. The specific capacity of…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…