Where Are the Extra<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>Electrons in Transition-Metal-Substituted Iron Pnictides?

Abstract

Transition-metal substitution in Fe pnictides leading to superconductivity is usually interpreted in terms of carrier doping to the system. We report on a density functional calculation of the local substitute electron density and demonstrate that substitutions like Co and Ni for Fe do not carrier dope but rather are isovalent to Fe. We find that the extra d electrons for Co and Ni are almost totally located within the muffin-tin sphere of the substituted site. We suggest that Co and Ni act more like random scatterers scrambling momentum space and washing out parts of the Fermi surface.