Electronic and magnetic properties of superconducting LnO$_{1-x}$F$_{x}$BiS$_{2}$ (Ln = La, Ce, Pr, and Nd) from first principles

Abstract

A density functional theory study of the BiS$_{2}$ superconductors containing rare-earths: \textit{Ln}O$_{1-x}$F$_{x}$BiS$_{2}$ (\textit{Ln} = La, Ce, Pr, and Nd) is presented. We find that CeO$_{0.5}$F$_{0.5}$BiS$_{2}$ has competing ferromagnetic and weak antiferromagnetic tendencies, the first one corresponding to experimental results. We show that PrO$_{0.5}$F$_{0.5}$BiS$_{2}$ has a strong tendency for magnetic order, which can be ferromagnetic or antiferromagnetic depending on subtle differences in 4$f$ orbital occupations. We demonstrate that NdO$_{0.5}$F$_{0.5}$BiS$_{2}$ 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 CeOBiS$_{2}$ should display a pressure induced phase transition to a metallic, if not superconducting, phase under pressure.