Related papers: Layer-resolved magnetic exchange interactions of s…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…
We have investigated the magnetic properties of Fe, Co, and Ni at finite temperatures on the basis of the first-principles dynamical coherent potential approximation (CPA) in order to clarify the role of the exchange interaction energy…
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…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
The effect of electronic correlations on the orbital magnetization in real materials has not been explored beyond a static mean-field level. Based on the dynamical mean-field theory, the effect of electronic correlations on the orbital…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface and L1$_2$-IrMn$_3$/Fe…
The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…
Interfacial magnetism stimulates the discovery of giant magnetoresistance and spin-orbital coupling across the heterointerfaces, facilitating the intimate correlation between spin transport and complex magnetic structures. Over decades,…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…
Ground state magnetic properties of the spin-dependent Falicov-Kimball model (FKM) are studied by incorporating the intrasite exchange correlation J (between itinerant $d$- and localized $f$- electrons) and intersite (superexchange)…
The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…
Motivated by recent experiments, the effect of the interlayer exchange interaction $J_{inter}$ on the magnetic properties of coupled Co/Cu/Ni trilayers is studied theoretically. Here the Ni film has a lower Curie temperature $T_{C,\rm Ni}$…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
Using spin-polarized low-energy electron microscopy to study magnetization in epitaxial layered systems, we found that the area vs perimeter relationship of magnetic domains in the top Fe layers of Fe/NiO/Fe(100) structures follows a…