Journal
PHYSICAL REVIEW B
Volume 79, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.134506
Keywords
ab initio calculations; anharmonic lattice modes; antiferromagnetic materials; electronic structure; electron-phonon interactions; high-temperature superconductors; iron compounds; lanthanum compounds; magnetic moments; magnetic structure; magnetic superconductors; paramagnetic materials
Funding
- Spanish Ministry of Science and Innovation [FIS2006-12117, CSD2007-00050]
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We present first-principles calculations of the atomic and electronic structure of electron-doped LaOFeAs. We find that whereas the undoped compound has an antiferromagnetic arrangement of magnetic moments at the Fe atoms, the doped system becomes nonmagnetic at a critical electron concentration. We have studied the electron-phonon interaction in the doped paramagnetic phase. For the A(1g) phonon, the separation between the As and Fe planes induces a noncollinear arrangement of the Fe magnetic moments. This arrangement is antiparallel for interactions mediated by As and perpendicular for Fe-Fe direct interactions, thus avoiding frustration. This coupling of magnetism with vibrations induces anharmonicities and an electron-phonon interaction much larger than in the pure paramagnetic case. We propose that such enhanced interactions play an essential role in superconducting compounds close to an atiferromagnetic phase transition.
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