Related papers: Ab initio Simulations of Fe-based Ferric Wheels
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functional calculations. The best agreement for the magnetic…
Local spin density approximation calculations are used to elucidate electronic and magnetic properties of Heusler structure Fe_2VAl. The compound is found to be a low carrier density semimetal. The Fermi surface has small hole pockets…
With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…
The spin correlations \omega^z_r, r=1,2,3, and the probability p_N$ of finding a system in the Neel state for the antiferromagnetic ring Fe(III)6 (the so-called `small ferric wheel') are calculated. States with magnetization M=0, total spin…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
The low-temperature elementary spin excitations in the AFM molecular wheel Fe18 were studied experimentally by inelastic neutron scattering and theoretically by modern numerical methods, such as dynamical density matrix renormalization…
We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…
The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…
From density functional DFT investigations helped with crystal chemistry rationale, diiron (pairs of Fe), mostly known in molecular diiron nona-carbonyl Fe2(CO)9 and diiron-mono-carbide Fe2C carbide, are embedded in hexagonal C6…
The electronic and magnetic properties of Fe atoms in the ferromagnetic semiconductor (In,Fe)As codoped with Be have been studied by x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) at the Fe $L_{2,3}$ edge.…
The magnetic properties and electronic structure of (K,Tl)y Fe1.6 Se2 is studied using first-principles calculations. The ground state is checkerboard antiferromagnetically coupled blocks of the minimal Fe4 squares, with a large block spin…
We determined the bulk electronic structure in the prototypical Heusler compound Cu$_2$MnAl by measuring the Angular Correlation of Annihilation Radiation (2D-ACAR) using spin-polarized positrons. To this end, a new algorithm for…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
We study theoretically the spin dynamics of the ferric wheel, an antiferromagnetic molecular ring. For a single nuclear or impurity spin coupled to one of the electron spins of the ring, we calculate nuclear and electronic spin correlation…
We predict an unconventional magnetic ground state in A$_y$Fe$_{1.6}$Se$_2$ with $\sqrt{5}\times\sqrt{5}$ Fe-vacancy superstructure under hydraulic external pressure based on first-principles simulations. While the Fe-vacancy ordering…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…
Using an efficient numerical scheme that exploits spatial symmetries and spin-parity, we have obtained the exact low-lying eigenstates of exchange Hamiltonians for ferric wheels up to Fe$_{12}$. The largest calculation involves the…