The electronic and bonding properties of iron monohydride were studied using qualitative electronic structure calculations in the framework of the extended hückel tight-binding method. The calculations were performed for a double hexagonal closed-packed structure for the hydride with the hydrogen atoms ...
Electronic structure of iron and models of the Earth's core The possibility that iron might undergo a transition to the 3d8 state at core pressures is investigated. A detailed calculation of the electronic band stru... MST Bukowinski,L Knopoff - 《Geophysical Research Letters》 被引量: 22发...
The electronic structure of the iron(II) spin crossover complex [Fe(H2bpz)2(phen)] deposited as an ultrathin film on Au(111) is determined by means of UV-photoelectron spectroscopy (UPS) in the high-spin and in the low-spin state. This also allows monitoring the thermal as well as ph...
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital method within the density functional theory. The investigati...
We report the electronic structure of the iron-chalcogenide superconductor, Fe 1.04 ( Te 0.66 Se 0.34 ) , obtained with high-resolution angle-resolved photoemission spectroscopy and density-functional calculations. In photoemission measurements, various photon energies and polarizations are exploited to st...
To verify the validity of the HSE method on iron containing compounds, test calculations on magnetite were performed. An insulating ground state with the inverse spinel monoclinic magnetite structure with a net magnetic moment wofit4h.0a μp BrepveirouFse3sOtu4dfyo1r8minudlaicuantiintgwtahsaot...
The electronic structure of carbon atom in a ferromagnetic transition metal is computed in a Hartree-Fock scheme, taking full account of the Friedel sum rule. The atomic p levels of the carbon atom are expected to fall within the d part of the band structure of the transition metal. It ...
Electronic structures and magnetic order of ordered-Fe-vacancy ternary iron selenides TlFe1.5Se2 and AFe1.5Se2 (A=K, Rb, or Cs). By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe(1.5)Se(2) is a quasi-two-dimensio.....
Recent work on iron-arsenic (or iron pnictide) compounds revealed no apparent link between density waves and superconductivity. But that link may be back on the agenda: Zabolotnyy et al. report that there is order, of a kind, in the electronic structure of Ba1−x KxFe2As2. The ...
In FeCo alloys, strong spatial localization of d-electron density takes place in the vicinity of the corresponding atoms, which is stronger on the iron atoms compared to pure iron; the valence band has a two-band structure reflecting the density distribution of the d-states of each component....