Related papers: Comparison of computational methods for the electr…
The semiconductor Bloch equations (SBEs) are routinely used for simulations of strong-field laser-matter interactions in condensed matter. In systems without inversion or time-reversal symmetries, the Berry connections and transition dipole…
The solidification behavior of a eutectic AlCu specimen is investigated via in situ scanning transmission electron microscope (STEM) experiments. Solidification conditions are varied by imposing various cooling conditions via a…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
We present an electron spin resonance (ESR) approach to characterize shallow electron trapping in band-tail states at Si/SiO2 interfaces in metal-oxide-semiconductor (MOS) devices and demonstrate it on two MOS devices fabricated at…
Smart contracts written in Solidity are programs used in blockchain networks, such as Etherium, for performing transactions. However, as with any piece of software, they are prone to errors and may present vulnerabilities, which malicious…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
In our understanding of solids, the formation of highly spatially coherent electronic states, fundamental to command the quantum behavior of materials, relies on the existence of discrete translational symmetry of the crystalline lattice.…
Shallow water equations (SWE) are fundamental nonlinear hyperbolic PDE-based models in fluid dynamics that are essential for studying a wide range of geophysical and engineering phenomena. Therefore, stable and accurate numerical methods…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent impedance. Classical EIS measurements require the…
Silicon offers great promise as a potential anode active material and the optimum alternative to lithium metal in all-solid-state lithium-ion batteries. However, its practical application is limited by severe volume expansion (~300%) during…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
Glass transition temperatures (Tg) and liquid fragilities are measured along a line of constant Ge content in the system Ge-As-Te, and contrasted with the lack of glass-forming ability in the twin system Ge-Sb-Te at the same Ge content. The…
The current work is focused on the impact of the lithium stoichiometry on electrical conductivity, acoustic properties and high-temperature stability of single crystalline Li(Nb,Ta)O$_{3}$ at high temperatures. The crystals grown from…
We develop a generic strategy and simple numerical models for multi-component metallic glasses for which the swap Monte Carlo algorithm can produce highly stable equilibrium configurations equivalent to experimental systems cooled more than…
Surface electromyography (sEMG) is a noninvasive technique widely used to control myoelectric prostheses and other human-machine interfaces. However, the high cost of commercial systems limits accessibility in academic and research…
The development of the next generation of optical phase change technologies for integrated photonic and free-space platforms relies on the availability of materials that can be switched repeatedly over large volumes and with low optical…