Morice Corentin, Artacho Emilio, Dutton Siân E, Kim Hyeong-Jin, Saxena Siddharth S
Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, UK.
J Phys Condens Matter. 2016 Sep 1;28(34):345504. doi: 10.1088/0953-8984/28/34/345504. Epub 2016 Jun 30.
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.
对含稀土的BiS2超导体进行的密度泛函理论研究：LnO1-xFxBiS2（Ln = La、Ce、Pr和Nd）。我们发现CeO0.5F0.5BiS2具有竞争的铁磁和弱反铁磁倾向，前者与实验结果相符。我们表明PrO0.5F0.5BiS2具有强烈的磁有序倾向，根据4f轨道占据的细微差异，其可以是铁磁或反铁磁的。我们证明NdO0.5F0.5BiS2具有稳定的磁性基态且有序倾向较弱。最后，我们表明稀土的变化不影响费米面，并预测CeOBiS2在压力下应表现出压力诱导的向金属相（即使不是超导相）的相变。
