☆ 4.4 Article

Coupling of magnetic moments with phonons and electron-phonon interaction in LaFeAsO1-xFx

EPL (2011)

期刊

EPL

卷 94, 期 3, 页码 -

出版社

IOP PUBLISHING LTD

DOI: 10.1209/0295-5075/94/37001

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类别

Physics, Multidisciplinary

资金

Spanish Ministry of Science and Innovation [FIS2009-12712, CSD2007-00050]

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摘要

The coupling of Fe magnetic moments in LaFeAsO1-xFx with the As A(1g) phonon is calculated. We present first-principles calculations of the atomic and electronic structure of LaFeAsO1-xFx as a function of electron doping. We perform calculations using the virtual crystal approximation as well as supercells with F substitutional impurity atoms. The results validate the virtual crystal approximation for the electronic structure near the Fermi level. The electronic density of states at the Fermi level is maximum for x = 0.125, enhancing the electron-phonon interaction. An additional increase of the electron-phonon parameter lambda is obtained if the coupling between the A(1g) phonon and the Fe magnetic moment is included. It is found that the electron-phonon interaction can be one order of magnitude larger than its value if no spin resolution is included in the calculation. Copyright (C) EPLA, 2011

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