Related papers: Electronic Spin transition in FeO$_{2}$: evidence …
Spin-state transitions, observed in many transition metal compounds containing Co$^{3+}$ and Fe$^{2+}$, may occur with the change of temperature, pressure, but also with doping, in which case the competition of single-site effects and…
We study theoretically low-temperature phases of a recently synthesized compound Sr$_2$CoO$_3$F under pressure. The analysis combining LDA+DMFT and a strong-coupling effective model points to the existence of not only normal paramagnetic…
URu2Si2 is one of the most enigmatic strongly-correlated-electron systems and offers a fertile testing ground for new concepts in condensed matter science. In spite of >30 years of intense research, no consensus on the order parameter of…
We construct a phase diagram of the parent compound Fe1+xTe as a function of interstitial iron x in terms of the electronic, structural, and magnetic properties. For a concentration of x < 10%, Fe1+xTe undergoes a "semimetal" to metal…
Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
The pairing mechanism in iron-based superconductors is the subject of ongoing debate. Proximity to an antiferromagnetic phase suggests that pairing is mediated by spin fluctuations, but orbital fluctuations have also been invoked. The…
Hexagonal LuFe2O4 is a promising charge-order (CO) driven multiferroic material with high charge and spin ordering temperatures. The coexisting charge and spin orders on Fe3+/Fe2+ sites result in novel magnetoelectric behaviors, but the…
Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the…
A clear physics picture of TbBaCo$_{2}$O$_{5.5}$ is revealed on the basis of density functional theory calculations. An antiferromagnetic (AFM) superexchange coupling between the almost high-spin Co$^{3+}$ ions competes with a ferromagnetic…
We demonstrated experimentally a direct way to probe a hidden propensity to the formation of spin density wave (SDW) in a non-magnetic metal with strong Fermi surface nesting. Substituting Fe for a tiny amount of Cu (1%) induced an…
An ab initio study of the electronic and spin configuration for the iron ion in the active center of the human hemoglobin molecule is presented. It is well known that the iron ion, being surrounded by the porphyrin ring and the ligands,…
The Edelstein effect provides the purely electrical generation and control of a homogeneous magnetization in primarily nonmagnetic materials with broken inversion symmetry. Usually, only the spin density response to an external electric…
In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic…
Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides.…
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…
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…
Muon spin rotation and relaxation experiments in the pyrochlore iridate Eu2Ir2O7 yield a well-defined muon spin precession frequency below the metal-insulator/antiferromagnetic transition temperature TM = 120 K, indicative of long-range…
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…
A combination of phenomenological analysis and M\"ossbauer spectroscopy experiments on the tetragonal Fe$_{1+y}$Te system indicates that the magnetic ordering transition in compounds with higher Fe-excess, $y\ge$ 0.11, is unconventional.…