Density-functional calculations of the electronic structures and magnetism of the pnictide superconductors BaFeAs2 and BaFeSb2
J. H. Shim, K. Haule, G. Kotliar
DOI 10.1103/PhysRevB.79.060501 · Physical Review B
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Abstract
We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn=As and Sb), which is isostructural to the parent compound of the high-temperature superconductor LaFeAsO1−xFx. Using density-functional theory, we show that the Fermi surface, electronic structure, and spin-density wave instability of BaFePn2 are very similar to the Fe-based superconductors. Additionally, there are very dispersive metallic bands of a spacer Pn layer, which are almost decoupled from FePn layer. Our results show that experimental study of BaFePn2 can test the role of charge and polarization fluctuation as well as the importance of two dimensionality in the mechanism of superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaFeAsO1-xFx Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| AFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 38 | Pressure not reported | unknown |
| LiFeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 18 | Pressure not reported | unknown |
| FeSe1-x Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 27 | Pressure not reported | unknown |
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