Modeling the role of the fluorine dopant in the magnetic phase diagram of LaFeAsO1−xFx superconductors
Harry I. Fisher, Feliciano Giustino
DOI 10.1103/PhysRevB.85.174519 · Physical Review B
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Abstract
By using first-principles calculations we clarify the origin of the doping-induced transition from a stripe-antiferromagnetic phase to a nonmagnetic phase in LaFeAsO1−xFx. The explicit description of the F atoms in the calculations is found to be essential for reproducing the observed phase transition. Our study shows that the concerted effects of lattice distortion and band filling arising from the dopants act to lower the energy of an unoccupied band of predominant Fe dyz character, until it crosses the Fermi level and the Fe magnetic moment is quenched.
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. | 26 | Pressure not reported | unknown |
| SmFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 55 | Pressure not reported | unknown |
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