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We study the electronic structure of the SmFeAsO 1-x F x alloy by means of first-principle calculations. We find that, contrary to common believe, F-doping does not change the charge balance between electrons and holes free-carriers in SmFeAsO 1-x F x . For energies within a narrow energy range accross [Formula: see text], the effect of F-doping on the band structure dispersion is tiny in both the paramagnetic and stripe antiferromagnetic phase. The charge balance between the conducting FeAs-layer and the SmO 1-x F x charge reservoir layer is not influenced by the compositional change. The additional charge carried by fluorine, with respect to the oxygen, is compensated by a change in the oxidation state of the Sm ion from 3+  to 2+. A comparison with the SmFe 1-x Co x AsO system shows that such charge compensation by the Sm ion is not shared by donors substituting at the Fe site.

Anisotropy of transport and magnetic properties of parent compounds of iron based superconductors is a key ingredient of superconductivity. In this work, we investigate in-plane and out-of-plane properties, namely thermal, electric, thermoelectric transport and magnetic susceptibility in a high quality BaFe 2 As 2 single crystal of the 122 parent compound, using a combined experimental and theoretical approach. Combining the ab initio calculation of the band structure and the measured in-plane and out-of-plane resistivity, we evaluate the scattering rates which turn out to be strongly anisotropic and determined by spin excitations in the antiferromagnetic state. The observed anisotropy of thermal conductivity is discussed in terms of anisotropy of sound velocities which we estimate to be [Formula: see text]. Remarkably, we find that thermal conductivity is characterized by a sizeable electronic contribution at low temperature, which is ascribed to the high purity of our crystal.

The goal of this work is providing a comprehensive interpretation framework for the wide and varied experimental phenomenology of the Seebeck effect in MgB 2 samples with different levels of doping in either π or σ bands and different levels of disorder, using a combined experimental and theoretical approach. We calculate the temperature dependent diffusive Seebeck coefficient S diff (T) with the Boltzmann equation resolved in relaxation time approximation, taking into account the scattering with phonons and impurities, the effect of renormalization and the effect doping in a rigid band approximation. We show that selective disorder has a sizeable effect on the S diff magnitude, as it tunes the relative contributions of σ and π bands. Disorder also affects the S diff temperature dependences, eventually yielding a linear S diff (T) behavior in the dirty limit. We also show that band filling has opposite effects on S, depending on which band dominates transport. In parallel, we carry out the Seebeck effect measurements on neutron-irradiated Mg 11 B 2 , and on two series of doped samples Mg 1-x Al x B 2 and Mg(B 1-x C x ) 2 . From comparison of calculated S diff (T) and experimental S(T) curves, we demonstrate that diffusive and phonon drag terms give comparable contributions in clean samples, but the phonon drag term is progressively suppressed with increasing disorder. In C and Al doped samples we observe very different experimental behaviors in terms of sign, magnitude and temperature dependence. Indeed, notwithstanding the similar electron doping introduced by both substitutions, C or Al doping yields disorder which mainly affects either σ or π bands, respectively. With the help of our theoretical approach, we are able to disentangle the various effects and prove that the Seebeck coefficient is a very sensitive probe of this kind of disorder.

The goal of this work is to study the evolution of thermoelectric transport across the members of the Ruddlesden-Popper series iridates [Formula: see text], where a metal-insulator transition driven by bandwidth change occurs, from the strongly insulating Sr2IrO4 to the metallic non Fermi liquid behavior of SrIrO3. Sr2IrO4 ([Formula: see text]), Sr3Ir2O7 ([Formula: see text]) and SrIrO3 ([Formula: see text]) polycrystals are synthesized at high pressure and characterized by structural, magnetic, electric and thermoelectric transport analyses. We find a complex thermoelectric phenomenology in the three compounds. Thermal diffusion of charge carriers accounts for the Seebeck behavior of Sr2IrO4, whereas additional drag mechanisms come into play in determining the Seebeck temperature dependence of Sr3Ir2O7 and SrIrO3. These findings reveal a close relationship between magnetic, electronic and thermoelectric properties, strong coupling of charge carriers with phonons and spin fluctuations as well as the relevance of multiband description in these compounds.

Structural refinement, lattice micro-strain and spontaneous strain analyses have been carried out on selected members of the La(Fe1-xRux)AsO system using high-resolution neutron and synchrotron powder diffraction data. The obtained results indicate that the character of the tetragonal to orthorhombic structural transition changes from first order for x = 0.10, possibly to tricritical for x = 0.20, up to second order for x = 0.30; for x ≥ 0.40 symmetry breaking is suppressed, even though a notable increase of the lattice micro-strain develops at low temperature. By combining structural findings with previous muon spin rotation data, a phase diagram of the La(Fe1-xRux)AsO system has been drawn. Long-range ordered magnetism occurs within the orthorhombic phase (x ≤ 0.30), whereas short-range magnetism appears to be confined within the lattice strained region of the tetragonal phase up to x < 0.60. Direct comparison between the magnetic and structural properties indicates that the magnetic transition is always associated with structural symmetry breaking, although confined to a local scale at high Ru contents.