Electronic structure of new quaternary superconductors LaONiBi and LaOCuBi from first principles

Details Electronic structure of new quaternary superconductors LaONiBi and LaOCuBi from first principles Electronic structure of new quaternary superconductors LaONiBi and LaOCuBi from first principles

2008-05-30

arxiv.org/abs/0805.4670v1

Physics

Condensed Matter

Superconductivity

13 pages, 5 figures

Scientific paper

10.1103/PhysRevB.78.104519

Based on first-principles FLAPW-GGA calculations, we have investigated the electronic structure of newly synthesized novel superconductors LaONiBi and LaOCuBi, the first bismuth-containing compounds from the family of quaternary oxypnictides which attract now a great deal of interest in search for novel 26-55K superconductors. The band structure, density of states and Fermi surfaces are discussed. Our results indicate that the bonding inside of the (La-O) and (Ni(Cu)-Bi) layers is covalent whereas the bonding between the (La-O) and (Ni(Cu)- Bi) blocks is mostly ionic. For both oxybismuthides, the DOSs at the Fermi level are formed mainly by the states of the (Ni(Cu)-Bi) layers, the corresponding Fermi surfaces have a twodimensional character and the conduction should be strongly anisotropic andhappen only on the (Ni(Cu)-Bi) layers. As a whole, the new oxybismuthides may be described as low-TC superconducting non-magnetic ionic metals.

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