Related papers: Redox chemistry meets semiconductor defect physics
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
We develop an approach to design, engineer, and measure band structures in a synthetic crystal composed of electric circuit elements. Starting from the nodal analysis of a circuit lattice in terms of currents and voltages, our Laplacian…
The interplay between the band Jahn-Teller distortion and the superconductivity is studied for the system whose Fermi level lies in two-fold degenerate band. Assuming that the lattice distortion is coupled to the orbital electron density…
Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…
The study focuses on the 3D electro-hydrodynamic (EHD) instability for flow between to parallel electrodes with unipolar charge injection with and without cross-flow. Lattice Boltzmann Method (LBM) with two-relaxation time (TRT) model is…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
The effect of electron-electron interactions on Dirac fermions, and the possibility of an intervening spin liquid phase between the semi-metal and antiferromagnetic (AF) regimes, has been a focus of intense quantum simulation effort over…
The superconducting diode effect (SDE), characterized by a nonreciprocal supercurrent, has attracted significant attention in recent years due to its potential applications. However, most studies have focused on weakly correlated models,…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Bandstructure engineering using alloying is widely utilised for achieving optimised performance in modern semiconductor devices. While alloying has been studied in monolayer transition metal dichalcogenides, its application in van der Waals…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
Recent advancements in thermogalvanic batteries offer a promising route to efficient harvesting of low-grade heat with temperatures below 100 {\deg}C. The thermogalvanic temperature coefficient {\alpha}, usually referred to as effective…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential…
Kondo systems are usually described by the interaction of strong correlation induced local moment with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
In a superconductor with magnetic impurities, Kondo scattering results in the formation of localized states inside the superconducting gap. We show that inelastic electronic transitions involving quasiparticle scattering into and out of the…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…