Magnetism and Charge Dynamics in Iron Pnictides

In a wide variety of materials, such as copper oxides, heavy fermions, organic salts, and the recently discovered iron pnictides, superconductivity is found in close proximity to a magnetically ordered state. The character of the proximate magnetic phase is thus believed to be crucial for understanding the differences between the various families of unconventional superconductors and the mechanism of superconductivity. Unlike the AFM order in cuprates, the nature of the magnetism and of the underlying electronic state in the iron pnictide superconductors is not well understood. Neither density functional theory nor models based on atomic physics and superexchange, account for the small size of the magnetic moment. Many low energy probes such as transport, STM and ARPES measured strong anisotropy of the electronic states akin to the nematic order in a liquid crystal, but there is no consensus on its physical origin, and a three dimensional picture of electronic states and its relations to the optical conductivity in the magnetic state is lacking. Using a first principles approach, we obtained the experimentally observed magnetic moment, optical conductivity, and the anisotropy of the electronic states. The theory connects ARPES, which measures one particle electronic states, optical spectroscopy, probing the particle hole excitations of the solid and neutron scattering which measures the magnetic moment. We predict a manifestation of the anisotropy in the optical conductivity, and we show that the magnetic phase arises from the paramagnetic phase by a large gain of the Hund's rule coupling energy and a smaller loss of kinetic energy, indicating that iron pnictides represent a new class of compounds where the nature of magnetism is intermediate between the spin density wave of almost independent particles, and the antiferromagnetic state of local moments.Comment: 4+ pages with additional one-page supplementary materia

Insolation triggered abrupt weakening of Atlantic circulation at the end of interglacials.

Abrupt cooling is observed at the end of interglacials in many paleoclimate records, but the mechanism responsible remains unclear. Using model simulations, we demonstrate that there exists a threshold in the level of astronomically induced insolation below which abrupt changes at the end of interglacials of the past 800,000 years occur. When decreasing insolation reaches the critical value, it triggers a strong, abrupt weakening of the Atlantic meridional overturning circulation and a cooler mean climate state accompanied by high-amplitude variations lasting for several thousand years. The mechanism involves sea ice feedbacks in the Nordic and Labrador Seas. The ubiquity of this threshold suggests its fundamental role in terminating the warm climate conditions at the end of interglacials

Rapid detection of adulterated drugs in herbal dietary supplements by wooden-tip electrospray ionization mass spectrometry

Version of RecordPublishe

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides

The iron pnictide and chalcogenide compounds are a subject of intensive investigations due to their high temperature superconductivity.\cite{a-LaFeAsO} They all share the same structure, but there is significant variation in their physical properties, such as magnetic ordered moments, effective masses, superconducting gaps and T$_c$. Many theoretical techniques have been applied to individual compounds but no consistent description of the trends is available \cite{np-review}. We carry out a comparative theoretical study of a large number of iron-based compounds in both their magnetic and paramagnetic states. We show that the nature of both states is well described by our method and the trends in all the calculated physical properties such as the ordered moments, effective masses and Fermi surfaces are in good agreement with experiments across the compounds. The variation of these properties can be traced to variations in the key structural parameters, rather than changes in the screening of the Coulomb interactions. Our results provide a natural explanation of the strongly Fermi surface dependent superconducting gaps observed in experiments\cite{Ding}. We propose a specific optimization of the crystal structure to look for higher T$_c$ superconductors.Comment: 5 pages, 3 figures with a 5-page supplementary materia

Optimisation of substrate angles for multi-material and multi-functional inkjet printing

Three dimensional inkjet printing of multiple materials for electronics applications are challenging due to the limited material availability, inconsistencies in layer thickness between dissimilar materials and the need to expose the printed tracks of metal nanoparticles to temperature above 100 °C for sintering. It is envisaged that instead of printing a dielectric and a conductive material on the same plane, by printing conductive tracks on an angled dielectric surface, the required number of silver layers and consequently, the exposure of the polymer to high temperature and the build time of the component can be significantly reduced. Conductive tracks printed with a fixed print height (FH) showed significantly better resolution for all angles than the fixed slope (FS) sample where the print height varied to maintain the slope length. The electrical resistance of the tracks remained under 10Ω up to 60° for FH; whereas for the FS samples, the resistance remained under 10Ω for samples up to 45°. Thus by fixing the print height to 4 mm, precise tracks with low resistance can be printed at substrate angles up to 60°. By adopting this approach, the build height “Z” can be quickly attained with less exposure of the polymer to high temperature

Consistent model of magnetism in ferropnictides

The discovery of superconductivity in LaFeAsO introduced the ferropnictides as a major new class of superconducting compounds with critical temperatures second only to cuprates. The presence of magnetic iron makes ferropnictides radically different from cuprates. Antiferromagnetism of the parent compounds strongly suggests that superconductivity and magnetism are closely related. However, the character of magnetic interactions and spin fluctuations in ferropnictides, in spite of vigorous efforts, has until now resisted understanding within any conventional model of magnetism. Here we show that the most puzzling features can be naturally reconciled within a rather simple effective spin model with biquadratic interactions, which is consistent with electronic structure calculations. By going beyond the Heisenberg model, this description explains numerous experimentally observed properties, including the peculiarities of the spin wave spectrum, thin domain walls, crossover from first to second order phase transition under doping in some compounds, and offers new insight in the occurrence of the nematic phase above the antiferromagnetic phase transition.Comment: 5 pages, 3 figures, revtex

Structural and magnetic phase diagram of CeFeAsO1-xFx and its relationship to high-temperature superconductivity

We use neutron scattering to study the structural and magnetic phase transitions in the iron pnictides CeFeAsO1-xFx as the system is tuned from a semimetal to a high-transition-temperature (high-Tc) superconductor through Fluorine (F) doping x. In the undoped state, CeFeAsO develops a structural lattice distortion followed by a stripe like commensurate antiferromagnetic order with decreasing temperature. With increasing Fluorine doping, the structural phase transition decreases gradually while the antiferromagnetic order is suppressed before the appearance of superconductivity, resulting an electronic phase diagram remarkably similar to that of the high-Tc copper oxides. Comparison of the structural evolution of CeFeAsO1-xFx with other Fe-based superconductors reveals that the effective electronic band width decreases systematically for materials with higher Tc. The results suggest that electron correlation effects are important for the mechanism of high-Tc superconductivity in these Fe pnictides.Comment: 19 pages, 5 figure

Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2

Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or orbital characters are still subject to debate. Here, we address an issue that has not been considered before, namely the consequences of dynamical screening of the Coulomb interactions among Fe-d electrons. We demonstrate its importance not only for correlation satellites seen in photoemission spectroscopy, but also for the low-energy electronic structure. From our analysis of the normal phase of BaFe2As2 emerges the picture of a strongly correlated compound with strongly doping- and temperature-dependent properties. In the hole overdoped regime, an incoherent metal is found, while Fermi-liquid behavior is recovered in the undoped compound. At optimal doping, the self-energy exhibits an unusual square-root energy dependence which leads to strong band renormalizations near the Fermi level

Proximity of Iron Pnictide Superconductors to a Quantum Tricritical Point

We determine the nature of the magnetic quantum critical point in the doped LaFeAsO using a set of constrained density functional calculations that provide ab initio coefficients for a Landau order parameter analysis. The system turns out to be remarkably close to a quantum tricritical point, where the nature of the phase transition changes from first to second order. We compare with the effective field theory and discuss the experimental consequences.Comment: 4 pages, 4 figure

Thermopower of the Correlated Narrow Gap Semiconductor FeSi and Comparison to RuSi

Iron based narrow gap semiconductors such as FeSi, FeSb2, or FeGa3 have received a lot of attention because they exhibit a large thermopower, as well as striking similarities to heavy fermion Kondo insulators. Many proposals have been advanced, however, lacking quantitative methodologies applied to this problem, a consensus remained elusive to date. Here, we employ realistic many-body calculations to elucidate the impact of electronic correlation effects on FeSi. Our methodology accounts for all substantial anomalies observed in FeSi: the metallization, the lack of conservation of spectral weight in optical spectroscopy, and the Curie susceptibility. In particular we find a very good agreement for the anomalous thermoelectric power. Validated by this congruence with experiment, we further discuss a new physical picture of the microscopic nature of the insulator-to-metal crossover. Indeed, we find the suppression of the Seebeck coefficient to be driven by correlation induced incoherence. Finally, we compare FeSi to its iso-structural and iso-electronic homologue RuSi, and predict that partially substituted Fe(1-x)Ru(x)Si will exhibit an increased thermopower at intermediate temperatures.Comment: 14 pages. Proceedings of the Hvar 2011 Workshop on 'New materials for thermoelectric applications: theory and experiment