相关论文: Density functional simulation of small Fe nanopart…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We carry out a systematic theoretical investigation of Magneto Crystalline Anisotropy (MCA) of L10 FePt clusters with alternating Fe and Pt planes along the (001) direction. We calculate the structural relaxation and magnetic moment of each…
Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations…
The effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides are studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
We study the slow phase of thermally activated magnetic relaxation in finite two-dimensional ensembles of dipolar interacting ferromagnetic nanoparticles whose easy axes of magnetization are perpendicular to the distribution plane. We…
Based on Monte Carlo (MC) computer simulations we study the structure formation of a system of magnetic nanorods. Our model particles consist of fused spheres with permanent magnetic dipole moments, as inspired by recent experiments. The…
Measurements of the magnetic irreversibility line and time-logarithmic decay of the magnetization are described for three $Fe_{2}O_{3}$ samples composed of regular amorphous, acicular amorphous and crystalline nanoparticles. The relaxation…
Micromagnetic simulation results on dynamic hysteresis loops of clusters of iron oxide nanoparticles (NPs) with internal structure composed of nanorods are compared with the widely used macrospin approximation. Such calculations allowing…
Nano-plasmas produced, e.g. in clusters after short-pulse laser irradiation, can show collective excitations as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for…
We investigate the electromagnetic properties of assemblies of nanoscale $\epsilon$-cobalt crystals with size range between 5 nm to 35 nm, embedded in a polystyrene (PS) matrix, at microwave (1-12 GHz) frequencies. We investigate the…
Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
The low-temperature elementary spin excitations in the AFM molecular wheel Fe18 were studied experimentally by inelastic neutron scattering and theoretically by modern numerical methods, such as dynamical density matrix renormalization…
The electronic and magnetic properties of Fe atoms in the ferromagnetic semiconductor (In,Fe)As codoped with Be have been studied by x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) at the Fe $L_{2,3}$ edge.…
We have investigated the electronic structure of nano-sized iron oxide by scanning tunnelling microscopy (STM) and spectroscopy (STS) as well as by photoelectron spectroscopy. Nano particles were produced by thermal treatment of Ferritin…
For antiferromagnets composed of spin five-half ions, the moments of these ions in the ordered antiferromagnetic state can be significantly smaller than 5 BM (i.e., 1.56 - 4.48 BM) if these ions form quantum fluctuating entities (QFEs), for…