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.

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Cited by in corpus (9)

• High-Pressure Synthesis of Magnetic Neodymium Polyhydrides
• Material Development and Physical Properties of BiS2-Based Layered Compounds
• Weak phonon-mediated pairing in BiS${}_2$ superconductor from first principles
• Anisotropic two-gap superconductivity and the absence of a Pauli paramagnetic limit in single-crystalline LaO${}_{0.5}$F${}_{0.5}$BiS${}_2$
• Localized and mixed valence state of Ce $4f$ in superconducting and ferromagnetic CeO${}_{1-x}$F${}_x$BiS${}_2$ revealed by x-ray absorption and photoemission spectroscopy
• Pressure Tuned Enhancement of Superconductivity and Change of Ground State Properties in LaO0.5F0.5BiSe2 Single Crystals
• Improvement of superconducting properties by chemical pressure effect in Eu-doped La2-xEuxO2Bi3Ag0.6Sn0.4S6
• Two-Dimensional Phase-Fluctuating Superconductivity in Bulk-Crystalline NdO${}_{0.5}$F${}_{0.5}$BiS${}_2$
• Element Substitution Effect on Superconductivity in BiS2-Based NdO_{1-x}F_xBiS_2