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We present a comparison of electronic structure of MgB2 and TaB2, the two new superconductors, as well as VB2, calculated using full-potential, density- functional-based methods in P6/mmm crystal structure. Our results, described in terms…
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands,…
The coupling of Fe magnetic moments in LaFeAsO$_{1-x}$F$_{x}$ with the As $A_{1g}$ phonon is calculated. We present first principles calculations of the atomic and electronic structure of LaFeAsO as a function of electron doping. We perform…
The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…
We have performed an angle-resolved photoemission spectroscopy study of the new iron-based superconductor K0.8Fe1.7Se2 (Tc ~ 30 K). Clear band dispersion is observed with the overall bandwidth renormalized by a factor of 2.5 compared to our…
The low energy band structure and Fermi surface of the newly discovered superconductor, AxFe2Se2 (A=K,Cs), have been studied by angle-resolved photoemission spectroscopy. Compared with iron pnictide superconductors, AxFe2Se2 (A=K,Cs) is the…
We have performed an angle-resolved photoemission study of the iron pnictide superconductor KFe2As2 with Tc 4 K. Most of the observed Fermi surfaces show almost two-dimensional shapes, while one of the quasi-particle bands near the Fermi…
Structural and electronic characterization of (Ca0.67Sr0.33)Fe2As2 has been performed as a func- tion of pressure up to 12 GPa using conventional and designer diamond anvil cells. The compound (Ca0.67Sr0.33)Fe2As2 behaves intermediate…
Motivated by recent experimental investigations of the isovalent doping iron-based superconductors LaFe(AsxP1-x)O1-yFy and NdFe(AsxP1-x)O1-yFy we theoretically study the correlation between the local lattice structure, the Fermi surface,…
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…
High resolution angle-resolved photoemission spectroscopy (ARPES) measurements are carried out on CaKFe$_4$As$_4$, KCa$_2$Fe$_4$As$_4$F$_2$ and (Ba$_{0.6}$K$_{0.4}$)Fe$_2$As$_2$ superconductors. Clear evidence of band folding between the…
I present the results of first principles calculations of the electronic structure and magnetic interactions for the recently discovered superconductor YFe$_2$Ge$_2$ and use them to identify the nature of superconductivity and quantum…
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher…
NdO$_{0.5}$F$_{0.5}$BiS$_{2}$ is a new layered superconductor. We have studied the low-lying electronic structure of a single crystalline NdO$_{0.5}$F$_{0.5}$BiS$_{2}$ superconductor, whose superconducting transition temperature is 4.87K,…
Electronic spectra of typical single FeSe layer superconductors obtained from ARPES data reveal several puzzles: what is the origin of shallow and the so called "replica" bands near M-point and why the hole-like Fermi surfaces near…
We present a polarization and topology resolved study of the low energy band structure in optimally doped superconducting Ba0.6K0.4Fe2As2 using angle resolved photoemission spectroscopy. Polarization-contrasted measurements allow us to…
Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…
In the family of iron-based superconductors, LaFeAsO-type materials possess the simplest electronic structure due to their pronounced two-dimensionality. And yet they host superconductivity with the highest transition temperature Tc=55K.…
The results of the ab initio FLAPW-GGA calculations of the band structure of the newly synthesized tetragonal (space group P4/nmm) layered iron phosphide-oxide: 17K superconductor Sr4Sc2Fe2P2O6 are presented. For Sr4Sc2Fe2P2O6 the optimized…
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…