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$\beta$-Gallium Oxide (Ga$_{2}$O$_{3}$) is an extensively investigated ultrawide-bandgap semiconductor for potential applications in power electronics and RF switching. The room temperature bulk electron mobility ($\sim$200…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
In the present work, motivated by numerous recent experimental developments we revisit the dynamics of a single vortex ring in anisotropic harmonic traps. At the theoretical level, we start from a general Lagrangian dynamically capturing…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
The three-dimensional anisotropic classical XY ferromagnet has been investigated by extensive Monte Carlo simulation using the Metropolis single spin flip algorithm. The magnetization ($M$) and the susceptibility ($\chi$) are measured and…
A thermal lattice Boltzmann model is constructed on the basis of the ellipsoidal statistical Bhatnagar-Gross-Krook (ES-BGK) collision operator via the Hermite moment representation. The resulting lattice ES-BGK model uses a single…
We study a spin-ice Kondo lattice model on a breathing pyrochlore lattice with classical localized spins. The highly efficient kernel polynomial expansion method, together with a classical Monte Carlo method, is employed in order to study…
We study the critical behavior of a frustrated Blume-Capel (BC) antiferromagnet on a triangular lattice by Monte Carlo simulations. For a reduced single-ion anisotropy strength $-1.47 \lesssim d < 0$ we find two phase transitions. The…
We study the equilibrium and dynamic phase transition properties of two-dimensional Ising model on a decorated triangular lattice under the influence of a time-dependent magnetic field composed of a periodic square wave part plus a time…
We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion dynamics in electrolyte solutions. This is…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We present Monte Carlo simulations of a three-state lattice gas, half-filled with two types of particles which attract one another, irrespective of their identities. A bias drives the two particle species in opposite directions,…
The present paper considers some classical ferromagnetic lattice--gas models, consisting of particles that carry $n$--component spins ($n=2,3$) and associated with a $D$--dimensional lattice ($D=2,3$); each site can host one particle at…
We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
In this paper, we have studied the three dimensional Coulomb glass lattice model at half-filling using Monte Carlo Simulations. Annealing of the system shows a second-order transition from paramagnetic to charge-ordered phase for zero as…