Electronic and magnetic properties of superconducting $Ln$O$_{1−x}$F$_x$BiS$_2$ ($Ln$ = La, Ce, Pr, and Nd) from first principles

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Morice, Corentin  
Dutton, Sian Elizabeth  ORCID logo  https://orcid.org/0000-0003-0984-5504
Kim, Hyeong-Jin  
Saxena, Siddharth Shanker  ORCID logo  https://orcid.org/0000-0002-6321-5629

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.

superconductivity, BiS$_2$-based, DFT, $\textit{ab initio}$
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Journal of Physics: Condensed Matter
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