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Role of fluorine in the iron pnictides: phonon softening and effective hole doping.

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 ...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Role:
Author
Journal:
Physical review letters
Volume:
102
Issue:
14
Pages:
147003
Publication date:
2009-04-05
DOI:
EISSN:
1079-7114
ISSN:
0031-9007
URN:
uuid:01c015fc-d514-4342-a0e3-131e20cbef4a
Source identifiers:
172966
Local pid:
pubs:172966
Language:
English

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