Related papers: Electron Spectroscopy and Density-Functional Study…

In the metallic magnet NbFe2, the low temperature threshold of ferromagnetism can be investigated by varying the Fe concentration within a narrow homogeneity range. NbFe2 is one of a number of compounds where modulated order is found to…

The structural, electronic and magnetic properties of Fe7S8 material have been studied within the framework of the ab-initio calculations, the mean field approximation (MFA) and Monte Carlo simulation (MCS). Our study shows that two forms…

Nematicity is ubiquitous in electronic phases of high transition temperature superconductors, particularly in iron-based superconductors (IBSCs). Order parameter that characterizes the nematic phase has been investigated in momentum space,…

We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of…

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…

We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…

We report a systematic study of the structure, electric and magnetic properties of Ca$_3$Co$_{2-x}$Mn$_x$O$_6$ single crystals with $x =$ 0.72 and 0.26. The DC and AC magnetic susceptibilities display anomalies with characteristic of the…

Magnetic spiral structures can exhibit ferroelectric moments as recently demonstrated in various multiferroic materials. In such cases the helicity of the magnetic spiral is directly correlated with the direction of the ferroelectric moment…

Electron magnetic circular dichroism (EMCD) in transmission electron microscopy (TEM) enables element-specific measurement of spin and orbital magnetic moments, analogous to X-ray magnetic circular dichroism (XMCD). While the EMCD technique…

Electronic nematicity, a correlated state characterized by broken rotational symmetry, has been recognized as a ubiquitous feature intertwined with unconventional electron pairing in various iron-based superconductors. Here we employ…

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…

Using Density functional theory and non-equilibrium Green's function formalism, spin dependent electron transport in Fe/Mo$_x$Cr$_{1-x}$S$_2$/Fe magnetic tunnel junction is studied. Spin transport for different thicknesses (1, 3, 5, and 7…

Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…

Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and…

CeRh6Ge4 is a cerium-based ferromagnetic material exhibiting a quantum critical behavior under pressure. We derive effective exchange interactions, using the framework of density functional theory combined with dynamical mean-field theory.…

Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…

The half-metallic Heusler compound Co$_2$MnSi is a very attractive material for spintronic devices because it exhibits very high tunnelling magnetoresistance ratios. This work reports on a spectroscopic investigation of thin Co$_2$MnSi…

A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

Spin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy. In the size regime of $n = 10 - 15$ atoms, these clusters show strong ferromagnetism…