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Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
In this letter, we address magnetization switching by oxygen adsorption in porous metal-organic framework systems. To this end, we construct a simple localized spin model combined with a Langmuir-type formula for oxygen adsorption and study…
Phase diagram of a spin-ice type Kondo lattice model, potentially relevant to metallic pyrochlore oxides, is obtained by the Monte Carlo simulation implementing the polynomial expansion technique up to the system size with 2048 sites. We…
Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
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…
In this study the magnetization phenomenon has been investigated as a behavior of interacting elementary moments ensemble, with the help of Ising model [1] in the frame of non-extensive statistical mechanics. To investigate the physical…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
With use of homogeneous model for magnetic sub-lattice of compound La1-x CaxMnO3 allowing for Heisenberg superexchange and double exchange between nearest neighbors the temperature dependence of spontaneous magnetization on a separate site…
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 propose that a specific spatial configuration of lattice sites that energetically favor {\it 3+} or {\it 4+} Mn ions in moderately doped manganites constitutes approximately a spatially random two-energy-level system. Such an effect…
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…
Understanding magnetism in multiple magnetic sublattice system, driven by the interplay of varied nature of magnetic exchanges, is on one hand challenging and on other hand intriguing. Motivated by the recent synthesis of AA'BB'O_6 double…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
The Monte Carlo method in the canonical ensemble is used to investigate magnetization reversal in amorphous transition metal - rare earth multilayers. Our study is based on a model containing diluted clusters which exhibit an effective…
Magnetic response of the spin-$1/2$ cylindrical nanowire to the propagating magnetic field wave has been investigated by means of Monte Carlo simulation method based on Metropolis algorithm. The obtained microscopic spin configurations…