Related papers: Site-selective magnetic moment collapse in compres…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
Motivated by pressure experiments on FeAs-122 superconductors, we propose a scenario based on local-moment physics to explain the simultaneous disappearance of magnetism, reduction of the unit cell volume, and decrease in resistivity. In…
We report on a 59Co NMR investigation of the trigonal cobaltate Ca3Co2O6 carried out on a single crystal, providing precise determinations of the electric field gradient and chemical shift tensors, and of the internal magnetic fields at the…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
Crystallographic and magnetic properties of Fe5PB2, Fe4CoPB2, Fe4MnPB2, Fe5SiB2, Fe4CoSiB2, and Fe4MnSiB2 are reported. All adopt the tetragonal Cr5B3 structure-type and are ferromagnetic at room temperature with easy axis of magnetization…
The density functional non-interacting susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d-metals. The conditions for the "no local moment" itinerant state with large frustrations are…
In the iron-pnictide material CeFeAsO not only the Fe moments, but also the local 4f moments of the Ce order antiferromagnetically at low temperatures. We elucidate on the peculiar role of the Ce on the emergence of superconductivity. While…
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 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…
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…
Electronic structure and magnetic properties of ZrFe$_2$ with a cubic Laves phase are investigated by calculations based on the density functional theory. The total magnetic moment (m) of 3.14 $\mu_B$ per formula unit (\emph{f.u.}) is…
The heavy fermion material CeB6 shows hidden magnetic ordered phases. Besides well-known Ferromagnetic(FM) and Antiferromagnetic(AFM) phases, CeB6 is speculated to form a unique antiferroquadrupolar (AFQ) phase that is orbital in nature.…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
A material in possession of localized 4f-electron magnetism and delocalized 3d-electron or band magnetism can often present A material in possession of localized 4f-electron magnetism and delocalized 3d-electron or band magnetism can often…
The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} \sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray…
Heavy-fermion metals exhibit a plethora of low-temperature ordering phenomena, among them the so-called hidden-order phases that in contrast to conventional magnetic order are invisible to standard neutron diffraction. One of the oldest and…
Density functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, in order to determine the magnetic order of the ground state. It is found…
The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+…
The dense Kondo lattice Ce$_5$CoGe$_2$ exhibits superconductivity once the magnetic ordering is suppressed by pressure. Here the ambient pressure magnetic state is investigated via magnetization, heat capacity, powder neutron diffraction,…
Monoclinic Y$_{0.7}$Er$_{0.3}$Fe$_2$D$_{4.2}$ compound exhibits unusual magnetic properties with different field induced magnetic transitions. The deuteride is ferrimagnetic at low temperature and the Er and Fe sublattices present magnetic…