Evidence of electronic polarization of the As ion in the superconducting phase of F-doped LaFeAsO

Kim, J.; Fujiwara, A.; Sawada, T.; Kim, Y.; Sugimoto, K.; Kato, K.; Tanaka, H.; Ishikado, M.; Shamoto, S.; Takata, M.

doi:10.1107/S2052252514005636

Figure 1
F-concentration (x) dependence of the total number of electrons (b), and changes in the electron number within the Fe-centric layer (c) and intervening layer (d) at 19.5 K. (a) shows the contour map of MEM charge density at (100) (black contour lines) and (010) plane (grey contour lines) of LaFeAsO_0.95F_0.05. To evaluate the degree of electron accumulation within the Fe layer, the computing region was divided into two layers on the basis of the As site. Δn (≡ n − n_300 K, where n is the electron number within a layer) on each layer was normalized by the electron number (n_300 K) at room temperature.

IUCrJ

Volume 1| Part 3| April 2014| Pages 155-159

ISSN: 2052-2525

doi:10.1107/S2052252514005636

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