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Kamihara and coworkers' report of superconductivity at Tc = 26 K in fluorine-doped LaFeAsO inspired a worldwide effort to understand the nature of the superconductivity in this new class of compounds. These iron pnictide and chalcogenide…

The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise…

In contrast to conventional superconducting (SC) materials, superconductivity in high-temperature superconductors (HTCs) usually emerges in the presence of other fluctuating orders with similar or higher energy scales, thus instigating…

CuFeO_2 is one of the multiferroic materials and is the first case that the electric polarization is not explained by the magnetostriction model or the spin-current model. We have studied this material using soft x-ray resonant diffraction…

Recent research has revealed that the Cr family perovskite ReCrO$_3$ exhibits intriguing magnetic coupling interactions within Cr pairs, which may not follow the Goodenough-Kanamori (GK) rules due to the t-e hybridization between…

We have theoretically explored the intrinsic spin Hall effect (SHE) in the iron-based superconductor family with a variety of materials. The study is motivated by an observation that, in addition to an appreciable spin-orbit coupling in the…

The magnetic properties of iron-arsenides are investigated using the LSDA+U approach. In addition to one high moment state, we find that a positive U also produces two low moment states with m~0.4 $\mu_{B}$ and m~1.0 $\mu_{B}$. The…

The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal…

We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all…

Motivated by experiments of scanning tunneling spectroscopy (STS) on self-assembled networks of iron(II)-phtalocyanine (FePc) molecules deposited on a clean Au(111) surface [FePc/Au(111)] and its explanation in terms of the extension of the…

The discovery of a new family of high Tc materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent, for example, layers of iron tetrahedrally…

High temperature superconductivity in iron pnictides and chalcogenides emerges when a magnetic phase is suppressed. The multi-orbital character and the strength of correlations underlie this complex phenomenology, involving magnetic…

Structural, electronic, and magnetic properties of undoped and aliovalent-ion (Ca, F)-doped LaOFeP, which undergo superconducting transitions at transition temperatures (Tc) 4-7 K [Kamihara et al, J. Am. Chem. Soc. 128, 10012, (2006)], were…

We propose a theory of strong spin-lattice and spin-phonon coupling in iron pnictides and discuss its implications on superconductivity. Strong magneto-volume effect in iron compounds has long been known as the Invar effect. Fe pnictides…

We show that the antiferromagnetic state commonly observed in the phase diagrams of the iron-based superconductors necessarily triggers loop currents characterized by charge transfer between different Fe $ 3d $ orbitals. This effect is…

Magnetism and superconductivity often compete for preeminence as a material's ground state, and in the right circumstances the fluctuating remains of magnetic order can induce superconducting pairing. The intertwining of the two on the…

The interplay between electronic orders and superconductivity is central to the physics of unconventional superconductors, and is particularly pronounced in the iron-based superconductors. Motivated by recent experiments on FeSe, we study…

For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…

Undoped iron superconductors accommodate $n=6$ electrons in five d-orbitals. Experimental and theoretical evidence shows that the strength of correlations increases with hole-doping, as the electronic filling approaches half-filling with…

From first principles calculations we unravel surprisingly strong interactions between arsenic ions in iron-pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment, weakens the Fe-As bonding, and…