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By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2. The electronic factors prpmoting the transition of LaOBiS2 upon fluorine doping to superconducting state: inter-layer charge transfer, the evolution of the Fermi surface, and the dependence of the near-Fermi densities of states on x for LaO1-xFxBiS2 are evaluated and discussed in comparison with the available experiments.
Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we report for
By means of the first-principles calculations, we have studied in details the structural, elastic and electronic properties of the new tetragonal CaBe2Ge2-type 5.2K superconductor SrPt2As2 in comparison with two hypothetical SrPt2As2 polymorphs with
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the multiple-sheets FS top
Based on First-principles calculation, we have investigated electronic structure of a ZrCuSiAs structured superconductor LaNiPO. The density of states, band structures and Fermi surfaces have been given in detail. Our results indicate that the bondin
Very recently, the tetragonal BiOCuS was synthesized and declared as a new superconducting system with Fe-oxypnictide - related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic bands picture, den