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A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…

The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…

Angle-resolved photoemission spectroscopy (ARPES) reveals effects of electron doping, which is realized by Co and Ni substitution for Fe in FeTe$_{1-y}$Se$_{y}$ (y$\sim$0.35) superconductor. The data show consistent band shifts as well as…

We investigate the currently debated issue concerning whether transition metal substitutions dope carriers in iron based superconductors. From first-principles calculations of the configuration-averaged spectral function of BaFe$_2$As$_2$…

The role of Co substitution in the low-energy electronic structure of Ca(Fe$_{0.944}$Co$_{0.056}$)$_2$As$_2$ is investigated by resonant photoemission spectroscopy and density functional theory. The Co 3d-state center-of-mass is observed at…

In order to examine to what extent the rigid-band-like electron doping scenario is applicable to the transition metal-substituted Fe-based superconductors, we have performed angle-resolved photoemission spectroscopy studies of…

We have performed systematic resistivity and inelastic neutron scattering measurements on Fe$_{0.98-z}$Ni$_z$Te$_{0.5}$Se$_{0.5}$ samples to study the impact of Ni substitution on the transport properties and the low-energy ($\le$ 12 meV)…

We study how Co- and Ni-substitution affect the electronic structure of the iron-based superconductor, LaFeAsO. We perform {\it ab initio} supercell calculations and unfold the first Brillouin zone (BZ) to calculate the spectral function in…

The electronic and magnetic properties of the excess Fe in iron telluride Fe$_{(1+x)}$Te are investigated by density functional calculations. We find that the excess Fe occurs with valence near Fe$^{+}$, and therefore provides electron…

The influence of a partial substitution with sulphur into Te sites on the crystal, electronic and magnetic structures of FeTe is investigated by DFT calculations. The results reveal a phase transition from the antiferromagnetic…

We have studied the electronic structure of Ba(Fe$_{1-x}$Mn$_{x}$)$_{2}$As$_{2}$ ($x$=0.08), which fails to become a superconductor in spite of the formal hole doping like Ba$_{1-x}$K$_{x}$Fe$_{2}$As$_{2}$, by photoemission spectroscopy and…

Topological insulators are characterized by the existence of band inversion and the possibility of the realization of surface states. Doping with a magnetic atom, which is a source of the time-reversal symmetry breaking, can lead to…

We examined doping effect of 3d transition metal elements (TM: Cr, Mn, Co, Ni, and Cu) at the Fe site of a quaternary fluoroarsenide CaFeAsF, an analogue of 1111-type parent compound LaFeAsO. The anomaly at ~120 K observed in resistivity…

The discovery of the Fe pnictide superconductors generated great interest as the structure consists of planes of a magnetic material quite similar to the cuprate superconductors. Fe(Te0.5Se0.5) is a particularly simple system whose planes…

The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…

Different element substitution effects in transition metal oxypnictide Re(O$_{1-x}$F$_x$)TAs with Re=La, Ce, Nd, Eu, Gd, Tm, T=Fe, Ni, Ru, were studied. Similar to the La- or Ce-based systems, we found that the pure NdOFeAs shows a strong…

The Cu substitution effect on the superconductivity of LiFeAs has been studied in comparison with Co/Ni substitution. It is found that the shrinking rate of the lattice parameter c for Cu substitution is much smaller than that of Co/Ni…

In the stoichiometric Fe-pnictides the same d-electrons form the local moments and participate in the metallic conductivity. In the manuscript the emergence of the magnetic moments on the Fe-sites, their interaction with the itinerant…

Using angle-resolved photoemission spectroscopy, we studied the electronic structure of NaFe$_{1-x}$Co$_x$As from an optimally doped superconducting compound ($x=0.028$) to a heavily overdoped non-superconducting one ($x=0.109$). Similar to…

We study whether Fermi-surface (FS) nesting can give rise to high-temperature superconductivity in iron pnictides. Starting with ab initio construction of an effective four-orbital model, we employ the fluctuation-exchange approximation to…