Strong Coupling of the Fe-Spin State and the As-As Hybridization in Iron-Pnictide Superconductors from First-Principle Calculations
T. Yildirim
DOI 10.1103/PhysRevLett.102.037003 · Physical Review Letters
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Abstract
From first-principles calculations, we unravel surprisingly strong interactions between arsenic ions in iron pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment weakens the Fe-As bonding, and in turn, increases As-As interactions, causing giant reduction in the axis. For the system, this reduction is as large as 1.4 Å. Since the large reduction has been recently observed only under high pressure, our results suggest that the iron magnetic moment should be present in Fe-pnictides at all times at ambient pressure. Finally, the conventional electron-phonon coupling in the collapsed phase of gives a maximum of 0.6 K and cannot explain the superconductivity observed in some experiments. Implications of these findings on the mechanism of superconductivity in iron pnictides are discussed.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.6 | Pressure not reported | unknown |
| CaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12 | Pressure not reported | unknown |
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