Electron-phonon superconductivity near charge-density-wave instability in LaO0.5F0.5BiS2: Density-functional calculations
Xiangang Wan, Hang-Chen Ding, Sergey Y. Savrasov, Chun-Gang Duan
DOI 10.1103/PhysRevB.87.115124 · Physical Review B
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Abstract
We discuss the electronic structure, lattice dynamics, and electron-phonon interaction of the newly discovered superconductor LaO0.5F0.5BiS2 using density-functional-based calculations. A strong Fermi surface nesting at k=(π,π,0) suggests a proximity to charge-density-wave instability and leads to imaginary harmonic phonons at this k point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions to electron-phonon coupling are evaluated and give a total coupling constant λ≃0.85, prompting this material to be a conventional superconductor contrary to structurally similar FeAs materials.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaO0.5F0.5BiS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10 | Pressure not reported | unknown |
| LaO0.5F0.5BiS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.3 | Pressure not reported | unknown |
| Bi4O4S3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| NdOBiS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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