Journal
PHYSICAL REVIEW B
Volume 82, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.014511
Keywords
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Funding
- National Natural Science Foundation of China [10947005]
- Natural Science Foundation of Jiangsu Province in China [SBK200920627]
- Foundation of Jiangsu Education Office of China [09KJB140004]
- State Key Program for Basic Research of China [2006CB921803, 2010CB923400]
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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 lambda is very small for the NM calculation, the softening of phonon in the SAF phase may lead to a large increase in lambda. 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 T-c in the LiFeAs compound.
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