Related papers: Atomistic modeling of functionalized magnetite sur…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
We have used the Monte Carlo (MC) simulation method with Metropolis algorithm to study the finite temperature phase transition properties of a binary alloy spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system…
The complex atomic structures and defects of metal-oxide surfaces are vital for a variety of applications in material science and chemistry. While scanning probe microscopy allows accessing atomic-scale structures in real space, elemental…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
This work presents a Monte Carlo study of the phase transition in the perovskites La$_{0.7}$Sr$_{0.3}$Mn$_{0.7}^{3+}$Mn$_{0.3-x}^{4+}$Ti$_x$O$_3$ ($x$= 0.1, 0.2, and 0.25). We take into accountnearest-neighbor (NN) interactions between…
The magnetic properties of Mn-doped ZnO semi-conductor have been investigated using the Monte Carlo method within the Ising model. The temperature dependences of the spontaneous magnetization, specific heat and magnetic susceptibility have…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
Detailed mean field and Monte Carlo studies of the dynamic magnetization-reversal transition in the Ising model in its ordered phase under a competing external magnetic field of finite duration have been presented here. Approximate…
The emergence of magnetism in otherwise nonmagnetic compounds and its underlying mechanisms have become the subject of intense research. Here we demonstrate that the nonmagnetic oxygen vacancies are responsible for an unconventional…
Refrigeration based on the magnetocaloric effect (MCE) can contribute to energysaving, environmentally friendly cooling in private households, or industrial application. The cooling is based on the reversible heat release or uptake during a…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Modeling blocking temperature in molecular magnets has been a long standing problem in the field of molecular magnetism. We investigate this problem using a kinetic Monte Carlo (kMC) approach on an assembly of 100,000 short molecular…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
The Monte Carlo Ferromagnetic Ising model was used to study the electrical properties of manganese oxides due to the charge ordering phase occurring at doping, x = 0.5. The half-doped manganites have an insulator antiferromagnetic ground…
A Martian meteorite, magnetic inks, drug targeting, batteries, contrasts for MRI, data storage or even clinical thermo-therapy seem to have no connection, but all have in common a dark mineral called magnetite. However, in each of these…
We investigate magnetization reversal processes of magnetic nanorings. Using a recently developed efficient cartesian coordinates fast multipole method, magnetization switching phase diagrams are constructed for such structures. We find…
The application of gate voltages in heavy metal/ferromagnet/Oxide multilayer stacks has been identified as one possible candidate to manipulate their anisotropy at will. However, this method has proven to show a wide variety of behaviours…
A thin-interface phase-field model of electrochemical interfaces is developed based on Marcus kinetics for concentrated solutions, and used to simulate dendrite growth during electrodeposition of metals. The model is derived in the grand…
The ferromagnetic nano-structures are recently of great interest for modern investigations. A comparison of the experimental data and theoretical results shows that the use of the standard molecular field approximation is insufficient for…