title: Electronic and magnetic properties of superconducting LnO1-x F x BiS2 (Ln  =  La, Ce, Pr, and Nd) from first principles.
abstract: A density functional theory study of the BiS2 superconductors containing rare-earths: LnO1-x F x BiS2 (Ln  =  La, Ce, Pr, and Nd) is presented. We find that CeO0.5F0.5BiS2 has competing ferromagnetic and weak antiferromagnetic tendencies, the first one corresponding to experimental results. We show that PrO0.5F0.5BiS2 has a strong tendency for magnetic order, which can be ferromagnetic or antiferromagnetic depending on subtle differences in 4f orbital occupations. We demonstrate that NdO0.5F0.5BiS2 has a stable magnetic ground state with weak tendency to order. Finally, we show that the change of rare earth does not affect the Fermi surface, and predict that CeOBiS2 should display a pressure induced phase transition to a metallic, if not superconducting, phase under pressure.
authors.affiliation: Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK.
authors.forename: Corentin
authors.initials: C
authors.lastname: Morice
authors.forename: Emilio
authors.initials: E
authors.lastname: Artacho
authors.forename: Siân E
authors.initials: SE
authors.lastname: Dutton
authors.forename: Hyeong-Jin
authors.initials: HJ
authors.lastname: Kim
authors.forename: Siddharth S
authors.initials: SS
authors.lastname: Saxena