Related papers: FeZnSb$_2$: A possible NiAs-type hexagonal superco…
A first-principles investigation of the electron-phonon interaction in the recently synthesized osmium dinitride (OsN$_2$) compound predicts that the material is a superconductor. Superconductivity in OsN$_2$ would originate from the…
We have computed complete electronic structure of new Pt-doped superconductor CaFe1-xPtxAs2. Our findings for the parent compound of this superconductor agree well with experimental predictions.
Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable…
We investigate the electronic state and structure transition of BaNi2As2, which shows a similar superconducting phase diagram as Fe-based superconductors. We construct the ten-orbital tight-binding model for BaNi2As2 by using the maximally…
The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We have synthesized a new layered BiS$_{2}$-based compound SrFBiS2. This compound has similar structure to BiS2. It is built up by stacking up SrF layers and NaCl-type BiS2 layers alternatively along the c axis. Electric transport…
A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent…
The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and…
The recent discovery and subsequent developments of FeAs-based superconductors have presented novel challenges and opportunities in the quest for superconducting mechanisms in correlated-electron systems. Central issues of ongoing studies…
Elastic neutron scattering simultaneously probes both the crystal structure and magnetic order in a material. Inelastic neutron scattering measures phonons and magnetic excitations. Here, we review the average composition, crystal structure…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
A new compound with the FeAs-layers, namely (Sr_3Sc_2O_5)Fe_2As_2 (abbreviated as FeAs-32522), was successfully fabricated. It has a layered structure with the space group of I4/mmm, and with the lattice constants a = 4.069 $\AA$ and c =…
Band structures of the pressure-induced, heavy-fermion superconductor Ce2Ni3Ge5 and its non-superconducting, mixed-valence isostructural (Ibam) counterpart Ce2Ni3Si5 have been calculated employing the full-potential local-orbital code. Both…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
Superconductivity in novel bismuth-sulphur superconductors has attracted large research efforts, both experimental and theoretical, but a consensus on the nature of superconductivity in these materials has yet to be reached. Using density…
The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…