Electronic band structure and Fermi surface for new layered superconductor LaO0.5F0.5BiS2 in comparison with parent phase LaOBiS2 from first principles

摘要

By means of first-principles calculations? we have probed the peculiaritiesof the elecrtonic band structure and Fermi surface for the recently discoveredlayered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phaseLaOBiO2. The electronic factors prpmoting the transition of LaOBiS2 uponfluorine doping to superconducting state: inter-layer charge transfer, theevolution of the Fermi surface, and the dependence of the near-Fermi densitiesof states on x for LaO1-xFxBiS2 are evaluated and discussed in comparison withthe available experiments.