Role of Fluorine in the Iron Pnictides: Phonon Softening and Effective Hole Doping

Jesse Noffsinger, Feliciano Giustino, Steven G. Louie, and Marvin L. Cohen
Phys. Rev. Lett. 102, 147003 – Published 9 April 2009; Erratum Phys. Rev. Lett. 102, 229901 (2009)

Abstract

Using a first-principles approach, we investigate the influence of fluorine doping on the electronic structure, lattice dynamics, and electron-phonon coupling in LaFeAsO. In order to explore properties which are not described by the virtual crystal approximation, we explicitly simulate the F doping using a supercell model. Our analysis reveals that the relaxation of the crystal lattice around the dopant modifies the lattice dynamics in agreement with recent experimental data. In addition, we find that the doped electronic charge does not localize on the two-dimensional Fe plane. The net charge variation in this plane upon doping corresponds instead to a slight hole doping.

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  • Received 27 November 2008
  • Corrected 22 May 2009

DOI:https://doi.org/10.1103/PhysRevLett.102.147003

©2009 American Physical Society

Corrections

22 May 2009

Erratum

Publisher’s Note: Role of Fluorine in the Iron Pnictides: Phonon Softening and Effective Hole Doping [Phys. Rev. Lett. 102, 147003 (2009)]

Jesse Noffsinger, Feliciano Giustino, Steven G. Louie, and Marvin L. Cohen
Phys. Rev. Lett. 102, 229901 (2009)

Authors & Affiliations

Jesse Noffsinger1, Feliciano Giustino1,2, Steven G. Louie1, and Marvin L. Cohen1

  • 1Department of Physics, University of California at Berkeley, Berkeley, California 94720, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 2Department of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom

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Issue

Vol. 102, Iss. 14 — 10 April 2009

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