Density functional study of excess Fe inFe1+xTe: Magnetism and doping

2008/10/18 by Lijun Zhang, David J. Singh, D. J. Singh +2 · 4 citations
Business, Management and Accounting · Materials Science · Physics and Astronomy · #Corporate Taxation and Avoidance #Iron-based superconductors research #Rare-earth and actinide compounds #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.79.012506

published as Phys. Rev. B 79, 012506 (2009).

arxiv created 2008/10/18 · openalex publication_date 2009/01/27 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

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 discussed in the context of superconductivity.

Citations

• Iron-based layered compound LaFeAsO is an antiferromagnetic semimetal
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Competing orders and spin-density-wave instability in La(O 1−x F x )FeAs
• Evidence for Unconventional Superconductivity in Arsenic-Free Iron-Based Superconductor FeSe: A 77Se-NMR Study
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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