Related papers: Ab initio Simulations of Fe-based Ferric Wheels
A brief survey of experimental and theoretical studies of half-metallic ferromagnets (HMFs) and spin gapless semiconductors is given, the possible candidates being the X$_2$YZ (X = Mn, Fe, Co; Y = Ti, V, Cr, Mn, Fe, Co, Ni; Z = Al, Si, Ga,…
We study the spin-ordering and the magnon collective modes of the two-dimensional Wigner crystal state at strong magnetic fields. Our work is based on the Hartree-Fock approximation for the ground state and the time-dependent Hartree-Fock…
Electronic structure and magnetic properties of Fe$_3$Se$_4$ are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We present the results of resonant x-ray scattering measurements and electronic structure calculations on the monoarsenide FeAs. We elucidate details of the magnetic structure, showing the ratio of ellipticity of the spin helix is larger…
We have studied the electronic structure of Zn$_{0.9}$Fe$_{0.1}$O nano-particles, which have been reported to show ferromagnetism at room temperature, by x-ray photoemission spectroscopy (XPS), resonant photoemission spectroscopy (RPES),…
The density of non-quasiparticle states in the ferrimagnetic full-Heuslers Mn$_2$VAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contrast to most half-metallic compounds, this material displays…
The ruthenium content of half-metallic Mn$_2$Ru$_x$Ga thin films, with a biaxially-strained inverse Heusler structure, controls the ferrimagnetism that determines their magnetic and electronic properties. An extensive study of…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
We investigate magnetic ordering in metallic Ba[Fe(1-x)Mn(x)](2)As(2) and discuss the unusual magnetic phase, which was recently discovered for Mn concentrations x > 10%. We argue that it can be understood as a Griffiths-type phase that…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
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…
A family of magnetic halide double perovskites (HDPs) have recently attracted attention due to their potential to broaden application areas of halide double perovskites into e.g. spintronics. Up to date the theoretical modelling of these…
We present x-ray resonant magnetic reflectivity (XRMR) as a very sensitive tool to detect proximity induced interface spin polarization in Pt/Fe, Pt/Ni$_{33}$Fe$_{67}$, Pt/Ni$_{81}$Fe$_{19}$ (permalloy), and Pt/Ni bilayers. We demonstrate…
The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT)…
It has been shown that W in its resistive form possesses the largest spin-Hall ratio among all heavy transition metals, which makes it a good candidate for generating efficient dampinglike spin-orbit torque (DL-SOT) acting upon adjacent…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
Shell ferromagnetism is a new functional property of certain Heusler alloys which has been recently observed in $\mathrm{Ni}_{50}\mathrm{Mn}_{45}\mathrm{In}_{5}$. We report the results of a comparative study of the magnetic microstructure…
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…