相关论文: Magnetic anisotropy and spin-spiral wave in V, Cr …

Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an {\it ab intio} study of the structural,…

An extensive {\it ab initio} study of the physical properties of both linear and zigzag atomic chains of all 4$d$ and 5$d$ transition metals (TM) within the GGA by using the accurate PAW method, has been carried out. All the TM linear…

It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the…

First-principles calculations of the magnetic anisotropy energy for Mn- and Fe-atoms on CuN/Cu(001) surface are performed making use of the torque method. The easy magnetization direction is found to be different for Mn and Fe atoms in…

The magnetic anisotropy and exchange coupling between spins localized at the positions of 3d transition metal atoms forming two-dimensional metal-organic coordination networks (MOCNs) grown on the Au(111) metal surface are studied. In…

First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…

We report tight-binding (TB) and Density Function Theory (DFT) calculations of magnetocrystalline anisotropy energy (MAE) of free Fe (body centerd cubic) and Co (face centered cubic) slabs and nanocrystals. The nanocrystals are truncated…

We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…

The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…

Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM…

The magnetic ground state of nanosized systems such as Fe double chains, recently shown to form in the early stages of Fe deposition on Ir(100), is generally nontrivial. Using ab initio density functional theory we find that the straight…

Large magnetic anisotropy energy (MAE) is desirable and critical for nanoscale magnetic devices. Here, using ligand-field level diagrams and density functional calculations, we well explain the very recent discovery [I. G. Rau et al.,…

The magnetocrystalline anisotropy energy $E_{anis}$ for free-standing chains (quantum wires) and rings (quantum corrals) of Fe-adatoms $N=$(2...48) is determined using an electronic tight-binding theory. Treating spin-orbit coupling…

Investigation of the magnetic switching and magnetoresistive behaviour of nanoscale spin valve elements (SVs) of varying physical parameters such as shape, element size, dimensional aspect ratio, and array size is of vital importance for…

High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a…

We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…

The magnetic anisotropy energy of Fe and Co monatomic nanowires both free-standing and at the step edge of a Pt surface is investigated within the framework of the density-functional theory and local-spin-density (LSDA) approximation.…

Single magnetic atoms or molecules with large single-ion magnetic anisotropy are highly desired for future applications in high-density data storage and quantum computation. Here we have synthesized an Fe-porphyrin complex on Au(111)…

We report tight-binding (TB) calculations of magnetocrystalline anisotropy energy (MAE) of Iron slabs and nanoclusters with a particuler focus on local analysis. After clarifying various concepts and formulations for the determination of…

Recent observation of intrinsic ferromagnetism in two-dimensional (2D) CrI$_3$ is associated with the large magnetic anisotropy due to strong spin-orbit coupling (SOC) of I. Magnetic anisotropy energy (MAE) defines the stability of…