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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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Authors


Noffsinger, J More by this author
Giustino, F More by this author
Journal:
Physical Review Letters
Volume:
102
Issue:
14
Publication date:
2009-04-06
DOI:
EISSN:
1079-7114
ISSN:
0031-9007
URN:
uuid:d8dc7d15-e324-446d-9894-6f2d14fb40da
Source identifiers:
178804
Local pid:
pubs:178804
Language:
English

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