First-principle calculation for the phonon structure on iron-based superconductors

Nakamura, Hiroki  ; Hayashi, Nobuhiko; Nakai, Noriyuki; Machida, Masahiko  

We perform first-principle phonon calculations for three typical iron-based superconductors, i.e., LaFeAsO, BaFeAs, and FeSe. Though those crystals have different structures, we find that the optical modes associated with Fevibration have almost similar characters. Moreover, we examine the pressure effect on phonons in FeSe. By increasing the external pressure, the phonon mode frequency related to Fe vibration effectively rises up and the electronic density of states at Fermi level also increases. These results may correlate to the critical temperature enhancement under high pressure.