Density functional study of excess Fe in : Magnetism and doping

L Zhang, DJ Singh, MH Du - Physical Review B—Condensed Matter and …, 2009 - APS
Physical Review B—Condensed Matter and Materials Physics, 2009APS
The electronic and magnetic properties of the excess Fe in iron telluride Fe (1+ x) Te are
studied by density functional calculations. We find that the excess Fe occurs with valence
near Fe+ and thus provides electron doping of approximately one carrier per Fe, and
furthermore that the excess Fe is strongly magnetic. Thus it will provide local moments that
interact with the plane Fe magnetism, and these are expected to persist in phases where the
magnetism of the planes is destroyed, for example, by pressure or doping. The results are …
The electronic and magnetic properties of the excess Fe in iron telluride are studied by density functional calculations. We find that the excess Fe occurs with valence near and thus provides electron doping of approximately one carrier per Fe, and furthermore that the excess Fe is strongly magnetic. Thus it will provide local moments that interact with the plane Fe magnetism, and these are expected to persist in phases where the magnetism of the planes is destroyed, for example, by pressure or doping. The results are discussed in the context of superconductivity.
American Physical Society