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
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Journal | :
Journal of physics. Condensed matter : an Institute of Physics journal
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Volume | :
28
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Issue | :
34
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Number of Pages | :
345504
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Date Published | :
2016
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ISSN Number | :
0953-8984
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URL | :
https://doi.org/10.1088/0953-8984/28/34/345504
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DOI | :
10.1088/0953-8984/28/34/345504
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Short Title | :
J Phys Condens Matter
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