Related papers: Atomistic modeling of functionalized magnetite sur…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We present a Monte Carlo (MC) grid-based model for the drying of drops of a nanoparticle suspension upon a heterogeneous surface. The model consists of a generalised lattice-gas in which the interaction parameters in the Hamiltonian can be…
Magnetic complex-oxide heterostructures are of keen interest because a wealth of phenomena at the interface of dissimilar materials can give rise to fundamentally new physics and potentially valuable functionalities. Altered magnetization,…
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 report on the exchange biasing of self-assembled ferromagnetic GeMn nanocolumns by GeMn-oxide caps. The x-ray absorption spectroscopy analysis of this surface oxide shows a multiplet fine structure that is typical of the Mn2+ valence…
We propose a method for modeling the magnetic properties of nanomaterials with different structures. The method is based on the Ising model and the approximation of the random field interaction. It is shown that in this approximation, the…
The Monte Carlo analysis for the magnetic response of a single-walled nanotube using the Metropolis and Wang Landau algorithms is reported in the present paper. The nanotube architecture used in the present study utilizes the spin half…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
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…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Using a Monte Carlo (MC) method, we study an effective model for the Fe(II)Fe(III) bimetallic oxalates. Within a hybrid quantum-classical MC algorithm, the Heisenberg S=2 and $S'=5/2$ spins on the Fe(II) and Fe(III) sites are updated using…
We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two dimensional square lattice using determinant Quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity…
The complex investigation of dc transport and magnetic properties of the epitaxial manganite/iridate heterostructure was carried out by mean of X-ray (XRD), dc resistance measurements, ferromagnetic resonance (FMR) and polarized neutron…
The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic…
The Metropolis Monte Carlo algorithm with the Finite Element method applied to compute electrostatic interaction energy between charge densities is described in this work. By using the Finite Element method to integrate numerically the…
We investigate equilibrium properties of an exchange-spring magnetic system constituted of a soft layer (e.g. Fe) of a given thickness on top of a hard magnetic layer (e.g. FePt). The magnetization profile M(z) as a function of the atomic…
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…
Contact effects in devices incorporating strongly-correlated electronic materials are comparatively unexplored. We have investigated the electrically-driven phase transition in magnetite (100) thin films by four-terminal methods. In the…
In a multi-electrode device, the motion of free charge carriers generated by ionizing radiation induces currents on all the electrodes surrounding the active region [1]. The amount of charge induced in each sensitive electrode is a function…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…