Related papers: Density functional simulation of small Fe nanopart…
Employing elastic and inelastic neutron scattering (INS) techniques, we report on detailed microscopic properties of the ferromagnetism in he magnetic topological insulator (Bi$_{0.95}$Mn$_{0.05}$)$_{2}$Te$_{3}$. Neutron diffraction of…
When decreasing the size of nanoscale magnetic particles their magnetization becomes vulnerable to thermal fluctuations as approaching the superparamgnetic limit, hindering thus applications relying on a stable magnetization. Here, we show…
In order to better understand the transition from quantum to classical behavior in spin system, electron magnetic resonance (EMR) is studied in suspensions of superparamagnetic magnetite nanoparticles with an average diameter of ~ 9 nm and…
Interest in creating magnetic metamaterials has led to methods for growing superstructures of magnetic nanoparticles. Mesoscopic crystals of maghemite ($\gamma\text{-Fe}_2\text{O}_3$) nanoparticles can be arranged into highly ordered…
The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We…
We present results of micromagnetic simulations of thin ferromagnetic nano hemispheroidal shells with sizes ranging from 1 to 50 nm (inside dimensions). Depending on the geometrical and magnetic parameters of the hemispheroidal shell, there…
Skyrmions, spin spirals, and other chiral magnetization structures developing in materials with intrinsic Dzyaloshinsky-Moriya Interaction display unique properties that have been the subject of intense research in thin-film geometries.…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Energy-loss magnetic chiral dichroism (EMCD) allows for the quantification of magnetic properties of materials at the nanometer scale. It is shown that with the support of simulations that help to identify the optimal conditions for a…
The magnetization reversal in 330 nm triangular prismatic magnetic nanoelements with variable magnetocrystalline anisotropy similar to that of partially chemically ordered FePt is studied using micromagnetic simulations employing Finite…
Magnetic and NMR relaxivity properties of {\gamma}-Fe2O3 nanoparticles embedded into the walls of polyelectrolyte multilayer capsules and freely dispersed in a sodium borate buffer solution have been investigated. The different geometric…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We report on the magnetic and hyperthermia properties of iron nanoparticles synthesized by organometallic chemistry. They are 5.5 nm in diameter and display a saturation magnetization close to the bulk one. Magnetic properties are dominated…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and…
Neutron diffraction and X-ray pair distribution function (XPDF) experiments were performed in order to investigate the magnetic and local crystal structures of Ba2FeSbSe5 and to compare them to the average (i.e. long-range) structural…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…