Related papers: Simulation of electrochemical processes during oxy…
Interplay of superconductivity and magnetism in a composite prepared of the ferromagnetic half-metallic La_0.67Sr_0.33MnO (LSMO) nanoparticles and the conventional s-wave superconductor MgB_2 has been studied. A few principal effects have…
The demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize LIB manufacturing processes is essential.…
The design and development of inexpensive highly efficient electrocatalysts for hydrogen production, underpins several emerging clean-energy technologies. In this work, for the first time, molybdenum disulfide (MoS2) nanodots have been…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…
In electronic devices where a two-dimensional electron gas (2DEG) comprises one or both sides of a plane capacitor, the resulting capacitance $C$ can be larger than the "geometric capacitance" $C_g$ determined by the physical separation $d$…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
Electrolysis has been performed on a fused mixture of magnesium chloride, potassium chloride, and magnesium borate at 600 oC under an Ar atmosphere using a graphite anode and a Pt cathode. Magnetic measurements and X-ray diffractometry have…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
We propose a finite element method for the numerical simulation of electroconvection of thin liquid crystals. The liquid is located in between two concentric circular electrodes which are either assumed to be of infinite height or slim.…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and…
Metal-Nb$_{2}$O$_{5-x}$-metal memdiodes exhibiting rectification, hysteresis, and capacitance are demonstrated for applications in neuromorphic circuitry. These devices do not require any post-fabrication treatments such as filament…
The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated…
The existence of two phases within one and the same hexagonal lattice of MgB2 compound, differing in Mg and B (in the homogeneity region) and especially in impurity oxygen content, as well as in microstructure, is demonstrated by various…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
Magnetic quantum oscillations (MQO) are traditionally applied to investigate the electronic structure of metals. In layered quasi-two-dimensional (Q2D) materials the MQO have several qualitative features giving additional useful…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
The formation, growth and detachment of gas bubbles on electrodes are omnipresent in electrolysis and other gas-producing chemical processes. To better understand their role in the mass transfer efficiency, we perform experiments involving…