Spin-phonon coupling and effect of pressure in the superconductor LiFeAs: Lattice dynamics from first-principles calculations
G. Q. Huang, Z. W. Xing, D. Y. Xing
DOI 10.1103/PhysRevB.82.014511 · Physical Review B
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Abstract
The lattice dynamics and the effect of pressure on superconducting LiFeAs in both nonmagnetic (NM) and striped antiferromagnetic (SAF) phases are investigated using the plane-wave pseudopotential, density-functional-based method. While the obtained electron-phonon coupling λ is very small for the NM calculation, the softening of phonon in the SAF phase may lead to a large increase in λ. In the SAF phase, strong anisotropy of the phonon softening in the Fe plane is found to arise from different spin orders in the x and y directions, indicating that the phonon softening is of spin-phonon coupling origin. For the SAF structure, the calculated variation trend of the electronic density of states and the phonon frequencies under pressure can explain a large negative pressure coefficient of Tc in the LiFeAs compound.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LiFeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.8 | Pressure not reported | unknown |
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