Regensburg 2010 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 34: SC: Iron-Based Superconductors - 122
TT 34.6: Talk
Thursday, March 25, 2010, 15:30–15:45, H20
Lattice dynamics of 122 pnictides from first principles — •Rolf Heid and Klaus-Peter Bohnen — Karlsruher Institut für Technologie, Institut für Festkörperphysik
The pnictide superconductors exhibit a complex interplay of structural and
magnetic degrees of freedom, which also has a significant impact on the
lattice dynamics properties. Here, we present a first-principles study
of the phonon dispersion of 122 pnictides using linear-response
theory within a mixed-basis pseudopotential approach. We focus on the
dependence of the phonon spectra on structural parameters and magnetic
order, and also consider the impact of pressure and doping. The accuracy
and potential shortcoming of this first-principles approach are discussed in
the light of experimental phonon measurements on CaFe2As2 (both
at ambient pressure and in the collapsed phase [1,2]) and on BaFe2As2
(both pure and doped [3]).
Mittal et al., Phys. Rev. Lett. 102, 217001 (2009)
Mittal et al., arXiv0911.1665 (2009)
Reznik et al., arXiv0908.4359 (2009)