Density Functional Study of Excess Fe in Fe${}_{1+x}$Te: Magnetism and Doping

Abstract

The electronic and magnetic properties of the excess Fe in iron telluride Fe${}_{(1+x)}$Te are investigated by density functional calculations. We find that the excess Fe occurs with valence near Fe${}^{+}$, and therefore provides electron doping with 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. These results are discussed in the context of superconductivity.

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Cited by in corpus (5)

• Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure
• Fermi surface topology and low-lying quasiparticle dynamics of parent Fe${}_{1+x}$Te/Se Superconductor by orbital-polarization resolved ARPES
• Electronic Structure of Fe-Based Superconductors
• Short-range incommensurate magnetic order near the superconducting phase boundary in Fe(1+d)Te(1-x)Se(x)
• Density Functional Study of the Over-Doped Iron Chalcogenide: TlFe${}_2$Se${}_2$ with ThCr${}_2$Si${}_2$ structure