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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• Magnetic-crystallographic phase diagram of superconducting parent compound Fe${}_{1+x}$Te
• Pauli-limited upper critical field in Fe1+yTe1-xSex
• Evidence for dominant Pauli paramagnetic effect in the upper critical fields of a FeTe0.6Se0.4 superconductor
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• Tuning the superconducting and magnetic properties in Fe_ySe_0.25Te_0.75 by varying the Fe-content
• Revised Phase Diagram for FeTe1-xSex system with less excess Fe atoms
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• Superconductivity in oxygen-annealed FeTe1-xSx single crystal
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• Thermoelectric properties of iron-based superconductors and parent compounds
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Effects of Disorder in FeSe : An Ab Initio Study
• Disorder-driven electronic localization and phase separation in superconducting Fe1+yTe0.5Se0.5 single crystals
• Magnetic phase diagram of Fe1.1Te1-xSex: A comparative study with the stoichiometric superconducting FeTe1-xSex system
• Anomalous dependence of the c-axis polarized Fe B${}_{1g}$ phonon mode with Fe and Se concentrations in Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$
• Pressure induced ferromagnetism in antiferromagnetic Fe_1.03Te
• Evolution of Superconductivity in Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$ Annealed in Te Vapor
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Spin fluctuations and superconductivity in powders of Fe_1+xTe_0.7Se_0.3 as a function of interstitial iron concentration
• Bulk Superconductivity in Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$ Induced by Annealing in Se and S Vapor
• Achieving the depairing limit along $c$ axis in Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$ single crystals
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• Evolution of superconducting and transport properties in annealed FeTe${}_{1-x}$Se${}_x$ (0.1 $\le$ $x$ $\le$ 0.4) multiband superconductors
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• Molecular beam epitaxy preparation and in situ characterization of FeTe thin films
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• High quality Fe1+yTe synthesized by chemical vapor deposition with conspicuous vortex flow
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