title: Do transition-metal substitutions dope carriers in iron-based superconductors?
abstract: We investigate the currently debated issue concerning whether transition-metal substitutions dope carriers in iron-based superconductors. From first-principles calculations of the configuration-averaged spectral function of BaFe2As2 with disordered Co or Zn substitutions of Fe, important doping effects are found beyond merely changing the carrier density. While the chemical potential shifts suggest doping of a large amount of carriers, a reduction of the coherent carrier density is found due to the loss of spectral weight. Therefore, none of the change in the Fermi surface, density of states, or charge distribution can be solely used for counting doped coherent carriers, let alone presenting the full effects of the disordered substitutions. Our study highlights the necessity of including disorder effects in the studies of doped materials in general.
authors.affiliation: Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA.
authors.forename: Tom
authors.initials: T
authors.lastname: Berlijn
authors.forename: Chia-Hui
authors.initials: CH
authors.lastname: Lin
authors.forename: William
authors.initials: W
authors.lastname: Garber
authors.forename: Wei
authors.initials: W
authors.lastname: Ku