2 research outputs found
Electronic band structure of novel tetragonal BiOCuS as a parent phase for novel layered superconductors
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, density of states and electron density distribution for BiOCuS
are investigated for the first time. Our results show that, as distinct from
related metallic-like FeAs systems, BiOCuS phase behaves as an ionic
semiconductor with the calculated indirect band gap at about 0.48 eV. The
superconductivity for BiOCuS may be achieved exclusively by doping of this
phase. Our preliminary results demonstrate that as a result of hole doping, the
[CuS] blocks become conducting owing to mixed Cu 3d + S 3p bands located near
the Fermi level. For the hole doped BiOCuS the Fermi surface adopts a
quasi-two-dimensional character, similarly to FeAs SCs.Comment: 10 pages, 5 figure