Related papers: Density functional study of orbital-selective magn…
We report a comprehensive angle-resolved photoemission spectroscopy study of the tridimensional electronic bands in the recently discovered Fe selenide superconductor (Tl,Rb)$_y$Fe$_{2-x}$Se$_2$ ($T_c=32$ K). We determined the orbital…
FeSe is a unique high-$T_c$ iron-based superconductor in which nematicity, superconductivity, and magnetism are entangled with each other in the $P$-$T$ phase diagram. We performed $^{77}$Se-nuclear magnetic resonance measurements under…
We propose a simple effective model to describe FeAs superconductors. This model is based on the assumption of a local spin-density-wave (SDW) order, with its magnetization direction allowed to fluctuate. It is shown that the long-range…
The electronic structure and magnetism in the sodium nickelate NaNiO_2 in the low-temperature phase is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic solution with a magnetic…
A microscopic model for the FeAs plane in the newly discovered Iron-based superconductors is proposed with the emphasis on the role of the orbital degeneracy between the Fe $3d_{xz}$ and $3d_{yz}$ orbital in the crystal field environment.…
The Fermi surfaces (FS) of LaOFeAs (in $k_z$=0 plane) consist of two hole-type circles around $\Gamma$ point, which do not touch each other, and two electron-type co-centered ellipses around M point, which are degenerate along the M-X line.…
We analyze the metallic (pi,0) antiferromagnetic state of a five-orbital model for iron superconductors. We find that with increasing interactions the system does not evolve trivially from the pure itinerant to the pure localized regime.…
Iron-based superconductors (FBS) comprise several families of compounds having the same atomic building blocks for superconductivity, but large discrepancies among their physical properties. A longstanding goal in the field has been to…
In order to investigate the mechanism of ferromagnetic ordering in the new n-type magnetic semiconductor (In,Fe)As co-doped with Be, we have performed X-ray absorption spectroscopy and X-ray magnetic circular dichroism (XMCD) studies of…
A new model is proposed for the strong ferromagnetism associated with partially localized orbitals in the Fe16N2 metallic system which draws substantially from models of heavy fermion metals. The basic idea is that the spatially isolated…
Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
The weak antiferromagnetism of URu${}_{2}$Si${}_{2}$ is discussed on the basis of a duality model which takes into account salient features of both itinerant fermions and "localized" component of spin degrees of freedom. The problem is…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
We have studied the three-dimensional shapes of the Fermi surfaces (FSs) of BaFe2(As1-xPx)2 (x=0.38), where superconductivity is induced by isovalent P substitution, by angle-resolved photoemission spectroscopy. Moderately strong electron…
We reiterate, in more details, our previous proposal of using quasi-particle interference to determine the pairing form factor in iron-based superconductors. We also present our functional renormalization group(FRG) results on LaFePO and…
We demonstrate that strong inter-orbital interaction is very efficient to achieve superconductivity due to magnetic fluctuations in the iron pnictides. Fermi surface states that are coupled by the antiferromagnetic wave vector are often of…
We present a theoretical study of the dynamical spin susceptibility for the intriguing Fe-based superconductor FeSe, based on a tight-binding model developed to account for the temperature-dependent band structure in this system. The model…
To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…