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Register a new userDensity Functional Study of Excess Fe in Fe$_{1+x}$Te: Magnetism and Doping
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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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Neutron scattering has played a significant role in characterizing magnetic and structural correlations in Fe$_{1+y}$Te$_{1-x}$Se$_x$ and their connections with superconductivity. Here we review several key aspects of the physics of iron chalcogenide superconductors where neutron studies played a key role. These topics include the phase diagram of Fe$_{1+y}$Te$_{1-x}$Se$_{x}$, where the doping-dependence of structural transitions can be understood from a mapping to the anisotropic random field Ising model. We then discuss orbital-selective Mott physics in the Fe chalcogenide series, where temperature-dependent magnetism in the parent material provided one of the earliest cases for orbital-selective correlation effects in a Hunds metal. Finally, we elaborate on the character of local magnetic correlations revealed by neutron scattering, its dependence on temperature and composition, and the connections to nematicity and superconductivity.
Single crystals of Fe(1+x)Te(1-y)Se(y) have been grown with a controlled Fe excess and Se doping, and the crystal structure has been refined for various compositions. The systematic investigation of magnetic and superconducting properties as a function of the structural parameters shows how the material can be driven into various ground states, depending on doping and the structural modifications. Our results prove that the occupation of the additional Fe site, Fe2, enhances the spin localization. By reducing the excess Fe, the antiferromagnetic ordering is weakened, and the superconducting ground state is favored. We have found that both Fe excess and Se doping in synergy determine the properties of the material and an improved 3-dimensional phase diagram is proposed.
We study the electronic properties of the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the density of states reveals marked differences in the distribution of the $5p$ states of Te for $x>0$. We think that this finding can be associated with the fact that superconductivity is suppressed in FeTe. Moreover, using resonant inelastic X-ray scattering, we estimate the spin state of our system which can be correlated to the magnetic order. We find that the spin state of the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system fluctuates, as a function of $x$, between $S=0$ and $S=2$ with Fe in FeSe in the highest spin state. Finally, our DFT calculations nicely reproduce the X-ray emission spectra performed at the Fe $L$-edge (which probe the occupied states) and suggest that the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system can be considered at most as a moderately correlated system.
We report a systematic study of the superconducting (SC) and normal-state anisotropy of Fe$_{1+y}$Te$_{0.6}$Se$_{0.4}$ single crystals with controlled amounts of excess Fe ($y$ = 0, 0.07, and 0.14). The SC state anisotropy $gamma_{H}$ was obtained by measuring the upper critical fields under high magnetic fields over 50 T for both $Hparallel ab$ and $Hparallel c$. On the other hand, the normal state anisotropy $gamma_{rho}$ was obtained by measuring the resistivity with current flowing in the $ab$ plane ($rho_{ab}$) and along the $c$ axis ($rho_c$). To precisely measure $rho_{ab}$ and $rho_c$ in the same part of a specimen avoiding the variation dependent on pieces or parts, we adopt a new method using a micro-fabricated bridge with an additional neck part along $c$ axis. The $gamma_{H}$ decreases from a value dependent on the amount of excess Fe at $T_{rm{c}}$ to a common value $sim$ 1 at 2 K. The different $gamma_{H}$ at $T_{rm{c}}$ ($sim$1.5 for $y$ = 0, and 2.5 for $y$ = 0.14) suggests that the anisotropy of effective mass $m_c^*/m_{ab}^*$ increases from $sim$ 2.25 ($y$ = 0) to 6.25 ($y$ = 0.14) with the excess Fe. The almost isotropic $gamma_{H}$ at low temperatures is due to the strong spin paramagnetic effect at $Hparallel ab$. By contrast, the $gamma_{rho}$ shows a much larger value of $sim$ 17 ($y$ = 0) to $sim$ 50 ($y$ = 0.14) at the temperature just above $T_{rm{c}}$. Combined the results of $gamma_{H}$ and $gamma_{rho}$ near $T_{rm{c}}$, we found out that the discrepant anisotropies between the SC and normal states originates from a large anisotropy of scattering time $tau_{ab}$/$tau_c$ $sim$ 7.8. The $tau_{ab}$/$tau_c$ is found to be independent of the excess Fe.
Inclusion of correlation effects affects quantitatively the agreement with experiment as far as the value of energy shift and the level of doping is concerned, and our original statement that nesting at ($pi$,0) can be responsible for magnetic behavior of FeTe is hereby reinstated.
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