Related papers: Ab initio molecular and solid state studies of Fe$…
We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiow\"ustite Fe$_{1-x}$Mg$_x$O with $x$ in the range between 0$-$0.875 using a fully charge self-consistent implementation of the density…
Discontinuous magnetic multilayers [CoFe/Al2O3] are studied by use of magnetometry, susceptometry and numeric simulations. Soft ferromagnetic Co80Fe20 nanoparticles are embedded in a diamagnetic insulating a-Al2O3 matrix and can be…
The three-dimensional ternary LiFeO2 compound presents various unusual essential properties. The main features are thoroughly explored by the density functional and many-body perturbation theory. The concise physical/chemical picture, the…
Gas-phase oxygen-rich iron oxide clusters Fe(O2)n+ (n=1-6), are produced in a molecular beam apparatus. Their stability and structure are investigated by measuring the fragmentation cross sections from collision-induced-dissociation…
The nuclear magnetic resonance (NMR) spectrum of spin-3/2 nuclei in a static magnetic field aligned with one of the electric field gradient (EFG) principal axes is developed analytically, based on fictitious spin-1/2 formalism. Compact…
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respiration, and photosynthesis. The low-lying electronic states…
Spin-polarized scanning tunneling microscopy is used to investigate the magnetic state of the Fe monolayer on Re(0001). Two coexisting atomic-scale non-collinear spin textures are observed with a sharp transition between them on the order…
Rapidly developing science and technology demand new materials with versatile and promising properties for practical applications. In this context, pseudo-octahedral iron(II) spin crossover (SCO) complexes are particularly appealing - not…
High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic…
We performed optical spectroscopy measurement on single crystals of BaFe$_2$As$_2$ and SrFe$_2$As$_2$, the parent compounds of FeAs based superconductors. Both are found to be quite metallic with fairly large plasma frequencies at high…
We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…
We propose a minimal model describing magnetic behavior of Fe-based superconductors. The key ingredient of the model is a dynamical mixing of quasi-degenerate spin states of Fe2+ ion by intersite electron hoppings, resulting in an effective…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Spin fluctuations and density fluctuations are studied for a two-component gas of strongly interacting fermions along the BEC-BCS crossover. This is done by in-situ imaging of dispersive speckle patterns. Compressibility and magnetic…
The superconducting properties of a recently discovered high $T_{\rm c}$ superconductor, Sr/ammonia-intercalated FeSe, have been measured using pulsed magnetic fields down to $4.\,\rm {K}$ and muon spin spectroscopy down to $1.5\,\rm K$.…
Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing…
LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this…
We investigate the ground-state properties of two-component Bose gases confined in one-dimensional harmonic traps in the scheme of density-functional theory. The density-functional calculations employ a Bethe-ansatz-based local-density…
Doping dependence of the superconducting state structure and spin-fluctuation pairing mechanism in the $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ family is studied. BCS-like analysis of experimental data shows that in the overdoped regime, away from…