Related papers: Hubbard interactions in iron-based pnictides and c…

By applying density functional theory calculations to iron chalcogenides, we find that magnetic order in Fe$_{1+y}$Te and magnetic instability at $(\pi,\pi)$ in K$_y$Fe$_2$Se$_2$ are controlled by interstitial and interlayer cations,…

Iron-based chalcogenides are complex superconducting systems in which orbitally-dependent electronic correlations play an important role. Here, using high-resolution angle-resolved photoemission spectroscopy, we investigate the effect of…

Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…

We show that electron correlations lead to a bad metallic state in chalcogenides FeSe and FeTe despite the intermediate value of the Hubbard repulsion $U$ and Hund's rule coupling $J$. The evolution of the quasi particle weight $Z$ as a…

The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…

Iron-chalcogenide compounds with FeSe(Te, S) layers did not attract much attention until the discovery of high-Tc superconductivity (SC) in the iron-pnictide compounds at the begining of 2008. Compared with FeAs-based superconductors,…

We study the effect of the lattice structure on the spin-fluctuation mediated superconductivity in the iron pnictides adopting the five-band models of several virtual lattice structures of LaFeAsO as well as actual materials such as NdFeAsO…

Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential…

One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…

The discovery of superconductivity in the 122 iron selenide materials above 30 K necessitates an understanding of the underlying magnetic interactions. We present a combined experimental and theoretical investigation of magnetic and…

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…

Polycrystalline samples of the layered iron arsenides Sr2CrO3FeAs and Ba2ScO3FeAs were synthesized by high temperature solid state reactions and their crystal structures determined by the X-ray powder diffraction. Their structures are…

We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…

We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…

We investigate electronic structure of the new iron chalcogenide high temperature superconductor K{1-x}Fe{2-y}Se2 (hole doped case with x=0.24, y=0.28) in the normal phase using the novel LDA'+DMFT computational approach. We show that this…

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…

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…

Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…

Through a systematic high resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe$_2$As$_2$, we show that the electronic structures of these compounds are significantly reconstructed across the spin density…

The coherent spin dynamics of electrons are investigated for CsPbI$_3$ perovskite nanocrystals in a glass matrix using time-resolved Faraday ellipticity. In nanocrystals with a diameter of about 11 nm, the Larmor precession frequency has a…