Related papers: Surface Magnetism of Fe(001), Co(001) and Ni(001)
The augmented space formalism coupled with the recursion method and a tight-binding linear Muffin-tin orbitals basis has been applied to study the effects of roughness on the properties of (001) surfaces of body-centered cubic Fe and…
We report calculations indicating the presence of a surface magnetic moment for Rh(001), motivated by the detection of a finite moment by magnetic linear dichroism experiments. We show that, while the density functional with the local…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
We here study magnetic properties of Ni$_{x}$Fe$_{1-x}$ using Augmented space recursion technique coupled with tight-binding linearized muffin tin orbital method. Also the spectral properties of this alloy has been studied here.
Results of ab initio calculations using the relativistic Local Spin Density theory are presented for the magnetic moments of periodic 5d and 4d transition metal interfaces with bcc Fe(001). In this systematic study we calculated the…
The theory of bulk orbital magnetization has been formulated both in reciprocal space based on Berry curvature and related quantities, and in real space in terms of the spatial average of a quantum mechanical local marker. Here we consider…
The electronic and magnetic properties of ferromagnetic doped manganites are investigated by means of model tight-binding and \textit{ab initio} self-interaction corrected local spin density approximation calculations. It is found that the…
We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities…
We use a combination of density functional theory and Monte Carlo calculations to calculate the surface magnetization in magnetoelectric $\mathrm{Cr_2O_3}$ at finite temperatures. Such antiferromagnets, lacking both inversion and…
Magnetism of a very thin antiferromagnetic (AFM) surface CuO has been investigated with the partially oxidized nanocomposites of Cu-CuCl, ~ 200 nm. The samples are characterized by X-ray diffraction, X-ray photoelectron spectroscopy,…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
We have performed first principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad…
We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site…
We identify topological aspects of the subextensive magnetic moment contributed by the surfaces of a three-dimensional crystallite -- assumed to be insulating in the bulk as well as on all surface facets, with trivial Chern invariants in…
We calculate the magnetism of 3d transition metals on Au(110)-(1$\times$2) surface and Au(111) surface based on the Density Functional Theory. Our results show that the spin moments of the two-side elements of the 3d group such as Ti, V, Co…
Recently, there has been an increased interest in first-principles calculations of the actinides as well as in finding the new materials which display surface magnetism. We predict the existence of a magnetic moment on the uranium (001)…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…
Electronic and magnetic properties of the fcc Americium (001) surface have been investigated via full-potential all-electron density-functional electronic structure calculations at both scalar and fully relativistic levels. Effects of…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…