相关论文: Density functional simulation of small Fe nanopart…

The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…

We study the electronic and magnetic properties of L1$_0$ phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L1$_0$ FeNi has a slightly…

The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…

For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density functional theory. The stability of magnetic structures was…

The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and…

We present an experimental study of the local and collective magnetism of $\mathrm{EuFe_2As_2}$, that is isostructural with the high temperature superconductor parent compound $\mathrm{BaFe_2As_2}$. In contrast to $\mathrm{BaFe_2As_2}$,…

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…

This paper presents the results of simulations of the magnetization field {\it ac} response (at $2$ to $12$ GHz) of various submicron ferrite particles (cylindrical dots). The ferrites in the present simulations have the spinel structure,…

Electronic structure Korringa-Kohn-Rostoker calculations for the $\sigma$-phase in Fe$_{100-x}$V$_x$ were performed in compositional range of its occurance ($\sim 34 \le x \le \sim 65$). Fe and V magnetic moments and hyperfine fields were…

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…

Magnetic nanoparticle based hyperthermia emerged as a potential tool for treating malignant tumours. The efficiency of the method relies on the knowledge of magnetic properties of the samples; in particular, knowledge of the frequency…

We present first principles calculations of the magnetic moments and magnetic anisotropy energies of small Fe, Co and Ni clusters on top of a Ag(100) surface as well as the exchange-coupling energy between two single adatoms of Fe or Co on…

Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…

The magnetization processes in binary magnetic/nonmagnetic amorphous alloy Hf_{57}Fe_{43} are investigated by the detailed measurements of magnetic hysteresis loops, temperature dependence of magnetization, relaxation of magnetization and…

The organometallic ring molecules Fe_6 and Fe_10 are leading examples of a class of nanoscopic molecular magnets, which have been of intense recent interest both for their intrinsic magnetic properties and as candidates for the observation…

Linear clusters made by tightly connecting two or more metallic nanoparticles have new types of surface plasmon resonances as compared to isolated nanoparticles. These new resonances are related to the size of the junction and to the number…

In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…

We numerically simulate mechanically stable packings of soft-core, frictionless, bidisperse disks in two dimensions, above the jamming packing fraction $\phi_J$. For configurations with a fixed isotropic global stress tensor, we compute the…

We develop and validate a computational approach to nanomagnets. It is built on the spin wave approximation to a Heisenberg ferromagnet whose parameters can be calculated from a first principles theory (e.g. density functional theory). The…