Related papers: Atomistic modeling of functionalized magnetite sur…
We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…
This review article aims at illustrating the recent progresses in the electrical control of magnetism in oxides with profound physics and enormous potential applications. In the first part, we provide a comprehensive summary of the…
Semiconductor artificial graphene nanostructures where Hubbard model parameter $U/t$ can be of the order of 100, provide a highly controllable platform to study strongly correlated quantum many-particle phases. We use accurate variational…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We applied a mean-field approach associated to Monte Carlo simulations in order to study the spin-1 ferromagnetic Blume-Capel model in the square and the linear lattice. This new technique, which we call MFT-MC, determines the molecular…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
By using a realist microscopic model, we study the electric and magnetic properties of the interface between a half metallic manganite and an insulator. We find that the lack of carriers at the interface debilitates the double exchange…
This paper concerns the investigation of the critical (HC) and the saturation (HS) magnetic fields behavior of the studied system as a function of different physical parameters. The Monte Carlo method has been used to study the magnetic…
Motivated in part by experiments performed by M.H. Pan et al. (nanoletters, v.5, p 83, 2005), we have undertaken a theoretical study of the the magnetic properties of two-monolayer thick Co nanoplatelets with an equilateral triangular…
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
Atomically flat interfaces between ternary oxides have chemically different variants, depending on the terminating lattice planes of both oxides. Electronic properties change with the interface termination which affects, for instance,…
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
We combine $^{57}$Fe M\"ossbauer spectroscopy and $^{57}$Fe nuclear resonant inelastic x-ray scattering (NRIXS) in nanoscale polycrystalline [bcc-$^{57}$Fe/MgO] multilayers with various Fe layer thicknesses and layer-resolved…
We consider quasi-two-dimensional gas of electrons in a typical Si-MOSFET, assuming repulsive contact interaction between electrons. Magnetisation and susceptibility are evaluated within the mean-field approach. Finite thickness of the…
The exchange coupling of two magnetic layers via a diffuse oxide interlayer is studied with an atomistic spin model. We investigate the effect of magnetic concentration and oxide layer thickness on the effective exchange coupling strength…