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Register a new userRole of covalent Fe-As bonding in the magnetic moment formation and exchange mechanisms in iron-pnictide superconductors
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Added by
Kirill Belashchenko
Publication date
2008
fields
Physics
and research's language is
English
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The electronic origin of the huge magnetostructural effect in layered Fe-As compounds is elucidated using LiFeAs as a prototype. The crucial feature of these materials is the strong covalent bonding between Fe and As, which tends to suppress the exchange splitting. The bonding-antibonding splitting is very sensitive to the distance between Fe and As nuclei. We argue that the fragile interplay between bonding and magnetism is universal for this family of compounds. The exchange interaction is analyzed in real space, along with its correlation with covalency and doping. The range of interaction and itinerancy increase as the Fe-As distance is decreased. Superexchange makes a large antiferromagnetic contribution to the nearest-neighbor coupling, which develops large anisotropy when the local moment is not too small. This anisotropy is very sensitive to doping.
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The interplay between the structural and magnetic phase transitions occurring in the Fe-based pnictide superconductors is studied within a Ginzburg-Landau approach. We show that the magnetoelastic coupling between the corresponding order parameters is behind the salient features observed in the phase diagram of these systems. This naturally explains the coincidence of transition temperatures observed in some cases as well as the character (first or second-order) of the transitions. We also show that magnetoelastic coupling is the key ingredient determining the collinearity of the magnetic ordering, and we propose an experimental criterion to distinguish between a pure elastic from a spin-nematic-driven structural transition.
A two-orbital model for Fe-pnictide superconductors is investigated using computational techniques on two-dimensional square clusters. The hopping amplitudes are derived from orbital overlap integrals, or by band structure fits, and the spin frustrating effect of the plaquette-diagonal Fe-Fe hopping is remarked. A spin striped state is stable in a broad range of couplings in the undoped regime, in agreement with neutron scattering. Adding two electrons to the undoped ground state of a small cluster, the dominant pairing operators are found. Depending on parameters, two pairing operators were identified: they involve inter-xz-yz orbital combinations forming spin singlets or triplets, transforming according to the B_2g and A_2g representations of the D_4h group, respectively.
The interplay of high and low-energy mass renormalizations with band-shifts reflected by the positions of van Hove singularities (VHS) in the normal state spectra of the highest hole-overdoped and strongly correlated AFe$_2$As$_2$ (A122) with A = K, Cs is discussed phenomenologically based on ARPES data and GGA band-structure calculations with full spin-orbit coupling. The big increase of the Sommerfeld coefficient $gamma$ from K122 to Cs122 is ascribed to an enhanced coupling to low-energy bosons in the vicinity of a quantum critical point to an unknown, yet incommensurate phase different from the commensurate Mott one. We find no sizeable increase in correlations for Cs122 in contrast to F. Eilers et al., PRL v. 116, 237003 (2016) [3]. The empirical (ARPES) VHS positions as compared with GGA-predictions point even to slightly weaker correlations in Cs122 in accord with low-$T$ magnetic susceptibility $chi(T)$ data and a decreasing Wilson ratio $propto chi(0)/gamma$.
In the iron pnictide superconductors, theoretical calculations have consistently shown enhancements of the static magnetic susceptibility at both the stripe-type antiferromagnetic (AFM) and in-plane ferromagnetic (FM) wavevectors. However, the possible existence of FM fluctuations has not yet been examined from a microscopic point of view. Here, using $^{75}$As NMR data, we provide clear evidence for the existence of FM spin correlations in both the hole- and electron-doped BaFe$_2$As$_2$ families of iron-pnictide superconductors. These FM fluctuations appear to compete with superconductivity and are thus a crucial ingredient to understanding the variability of $T_{rm c}$ and the shape of the superconducting dome in these and other iron-pnictide families.
The Coulomb repulsion, impeding electrons motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in the optical conductivity, with respect to the expectation within the nearly-free electron limit (defining the so-called band kinetic energy), as evinced from band-structure theory. In principle, the ratio between the optical and band kinetic energy allows defining the degree of electronic correlations. Through spectral weight arguments based on the excitation spectrum, we provide an experimental tool, free from any theoretical or band-structure based assumptions, in order to estimate the degree of electronic correlations in several systems. We first address the novel iron-pnictide superconductors, which serve to set the stage for our approach. We then revisit a large variety of materials, ranging from superconductors, to Kondo-like systems as well as materials close to the Mott-insulating state. As comparison we also tackle materials, where the electron-phonon coupling dominates. We establish a direct relationship between the strength of interaction and the resulting reduction of the optical kinetic energy of the itinerant charge carriers.
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