Mechanism of phase transitions and the electronic density of states in (La,Sm)FeAsO1−x_{1-x}Fx_x from ab initio calculations

The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed by close-lying single-well and double-well potentials, which gives rise to the tetragonal-to-orthorhombic structural transition, appearance of the magnetic order, and an anomaly in the specific heat capacity observed experimentally at temperatures below $\sim$140--160 K. We propose a mechanism for these transitions and suggest that these phenomena are generic to all compounds containing FeAs layers. For $x>$0.0 we demonstrate that transition temperatures to the superconducting state and their dependence on $x$ correlate well with the calculated magnitude of the electronic density of states at the Fermi energy.Comment: 4 pages, 3 figures, 1 tabl

Crystallographic Phase Transition and High-Tc Superconductivity in LaFeAsO:F

Undoped LaFeAsO, parent compound of the newly found high-Tc superconductor, exhibits a sharp decrease in the temperature-dependent resistivity at ~160 K. The anomaly can be suppressed by F doping and the superconductivity appears correspondingly, suggesting a close associate of the anomaly with the superconductivity. We examined the crystal structures, magnetic properties and superconductivity of undoped (normal conductor) and 14 at.% F-doped LaFeAsO (Tc = 20 K) by synchrotron X-ray diffraction, DC magnetic measurements, and ab initio calculations to demonstrate that the anomaly is associated with a phase transition from tetragonal (P4/nmm) to orthorhombic (Cmma) phases at ~160 K as well as an antiferromagnetic transition at ~140 K. These transitions can be explained by spin configuration-dependent potential energy surfaces derived from the ab initio calculations. The suppression of the transitions is ascribed to interrelated effects of geometric and electronic structural changes due to doping by F- ions.Comment: 22 pages, 8 figures, 2 tables, Supplementary information is included at the end of the document, accepted for publication in Supercond. Sci. Techno

Nuclear magnetic relaxation and superfluid density in Fe-pnictide superconductors: An anisotropic \pm s-wave scenario

We discuss the nuclear magnetic relaxation rate and the superfluid density with the use of the effective five-band model by Kuroki et al. [Phys. Rev. Lett. 101, 087004 (2008)] in Fe-based superconductors. We show that a fully-gapped anisotropic \pm s-wave superconductivity consistently explains experimental observations. In our phenomenological model, the gaps are assumed to be anisotropic on the electron-like \beta Fermi surfaces around the M point, where the maximum of the anisotropic gap is about four times larger than the minimum.Comment: 10 pages, 8 figures; Submitted versio

The effect of internal pressure on the tetragonal to monoclinic structural phase transition in ReOFeAs: the case of NdOFeAs

We report the temperature dependent x-ray powder diffraction of the quaternary compound NdOFeAs (also called NdFeAsO) in the range between 300 K and 95 K. We have detected the structural phase transition from the tetragonal phase, with P4/nmm space group, to the orthorhombic or monoclinic phase, with Cmma or P112/a1 (or P2/c) space group, over a broad temperature range from 150 K to 120 K, centered at T0 ~137 K. Therefore the temperature of this structural phase transition is strongly reduced, by about ~30K, by increasing the internal chemical pressure going from LaOFeAs to NdOFeAs. In contrast the superconducting critical temperature increases from 27 K to 51 K going from LaOFeAs to NdOFeAs doped samples. This result shows that the normal striped orthorhombic Cmma phase competes with the superconducting tetragonal phase. Therefore by controlling the internal chemical pressure in new materials it should be possible to push toward zero the critical temperature T0 of the structural phase transition, giving the striped phase, in order to get superconductors with higher Tc.Comment: 9 pages, 3 figure

Nernst effect of the new iron-based superconductor LaO1−x_{1-x}Fx_{x}FeAs

We report the first Nernst effect measurement on the new iron-based superconductor LaO$_{1-x}$F$_{x}$FeAs $(x=0.1)$. In the normal state, the Nernst signal is negative and very small. Below $T_{c}$ a large positive peak caused by vortex motion is observed. The flux flowing regime is quite large compared to conventional type-II superconductors. However, a clear deviation of the Nernst signal from normal state background and an anomalous depression of off-diagonal thermoelectric current in the normal state between $T_{c}$ and 50 K are observed. We propose that this anomaly in the normal state Nernst effect could correlate with the SDW fluctuations.Comment: 8 pages, 4 figures; Latex file changed, references adde

Feshbach resonances and mesoscopic phase separation near a quantum critical point in multiband FeAs-based superconductors

High Tc superconductivity in FeAs-based multilayers (pnictides), evading temperature decoherence effects in a quantum condensate, is assigned to a Feshbach resonance (called also shape resonance) in the exchange-like interband pairing. The resonance is switched on by tuning the chemical potential at an electronic topological transition (ETT) near a band edge, where the Fermi surface topology of one of the subbands changes from 1D to 2D topology. We show that the tuning is realized by changing i) the misfit strain between the superconducting planes and the spacers ii) the charge density and iii) the disorder. The system is at the verge of a catastrophe i.e. near a structural and magnetic phase transition associated with the stripes (analogous to the 1/8 stripe phase in cuprates) order to disorder phase transition. Fine tuning of both the chemical potential and the disorder pushes the critical temperature Ts of this phase transition to zero giving a quantum critical point. Here the quantum lattice and magnetic fluctuations promote the Feshbach resonance of the exchange-like anisotropic pairing. This superconducting phase that resists to the attacks of temperature is shown to be controlled by the interplay of the hopping energy between stripes and the quantum fluctuations. The superconducting gaps in the multiple Fermi surface spots reported by the recent ARPES experiment of D. V. Evtushinsky et al. arXiv:0809.4455 are shown to support the Feshbach scenario.Comment: 31 pages, 7 figure