Electronic and magnetic properties of superconducting LnO1-x F x BiS2 (Ln = La, Ce, Pr, and Nd) from first principles.
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| 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. | 
| Year of Publication | :  2016 | 
| Journal | :  Journal of physics. Condensed matter : an Institute of Physics journal | 
| Volume | :  28 | 
| Issue | :  34 | 
| Number of Pages | :  345504 | 
| Date Published | :  2016 | 
| ISSN Number | :  0953-8984 | 
| URL | :  https://doi.org/10.1088/0953-8984/28/34/345504 | 
| DOI | :  10.1088/0953-8984/28/34/345504 | 
| Short Title | :  J Phys Condens Matter | 
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