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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