Ab-Initio Theory of Superconductivity in a Magnetic Field II. : Numerical solution

We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron gas featuring an exchange-splitting, a phononic pairing field and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen Cooper and Schrieffer theory and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasi particle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many body excitations of the superconductor and represents the extension to superconductivity of the G0W0 method in band structure theory. This superconducting G0 W0 method vastly improves the predicted spectra.

Ab Initio Theory of Superconductivity in a Magnetic Field I. : Spin Density Functional Theory For Superconductors and Eliashberg Equations

We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn theorem and constructing the non-interacting Kohn- Sham system. An exchange-correlation functional for SpinSCDFT is derived from the Sham Schluter connection between the SpinSCDFT Kohn-Sham and a self-energy in Eliashberg approximation. The reference Eliashberg equations for superconductors in the presence of magnetism are also derived and discussed.

Ab initio calculation of a Pb single layer on a Si substrate: two-dimensionality and superconductivity

We report on first principles calculations of superconductivity in a single layer of lead on a silicon substrate including a full treatment of phononic and RPA screened coulomb interactions within the parameter free framework of Density Functional Theory for superconductors. A thorough investigation shows that several approximations that are commonly valid in bulk systems fail in this constrained 2D geometry. The calculated critical temperature turns out to be much higher than the experimental value of 1.86K. We argue that the only plausible explanation for the experimental Tc suppression is the onset of fluctuations of the superconducting order parameter.

Ab-initio theory of Iron based superconductors

We report the first-principles study of superconducting critical temperature and superconducting properties of Fe-based superconductors taking into account on the same footing phonon, charge and spin-fluctuation mediated Cooper pairing. We show that in FeSe this leads to a modulated s$pm$ gap symmetry, and that the antiferromagnetic paramagnons are the leading mechanism for superconductivity in FeSe, overcoming the strong repulsive effect of both phonons and charge pairing.

Superconducting pairing mediated by spin-fluctuations from first principles

We present the derivation of an ab-initio and parameter free effective electron-electron interaction that goes beyond the screened RPA and accounts for superconducting pairing driven by spin-fluctuations. The construction is based on many body perturbation theory and relies on the approximation of the exchange-correlation part of the electronic self-energy within time dependent density functional theory. This effective interaction is included in an exchange correlation kernel for superconducting density functional theory, in order to achieve a completely parameter free superconducting gap equation. First results from applying the new functional to a simplified two-band electron gas model are consistent with experiments.

First-principles study of superconducting Rare-earth doped CaFe2As2

We report a systematic and ab-initio electronic structure calculation of Ca0.75 M0.25 Fe2 As2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe2 As2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.

Time lags of the kilohertz quasi-periodic oscillations in the low-mass X-ray binaries 4U 1608--52 and 4U 1636--53

(abridged) We studied the energy and frequency dependence of the Fourier time lags and intrinsic coherence of the kHz QPOs in the NS LMXBs 4U 1608-52 and 4U 1636-53 using RXTE data. In both sources we confirmed energy-dependent soft lags of 10-100 mu s for the lower kHz QPO. We also found that the time lags of the upper kHz QPO are independent of energy and inconsistent with the soft lags of the lower kHz QPO. The intrinsic coherence of the lower kHz QPO remains constant at 0.6 from 5 to 12 keV, and then drops to zero, while for the upper kHz QPO the intrinsic coherence is consistent with zero across the full energy range. The intrinsic coherence of the upper kHz QPO is consistent with zero over the full frequency range of the QPO, except in 4U 1636-53 at ~780 Hz where it increases to 0.13. In 4U 1636-53, for the lower kHz QPO the 4-12 keV photons lag the 12-20 keV ones by 25 mu s in the QPO frequency range 500-850 Hz, with the lags decreasing to 15 mu s at higher frequencies. In 4U 1608-52 the soft lags of the lower kHz QPO remain constant at 40 mu s. In 4U 1636-53, for the upper kHz QPO the 12-20 keV photons lag the 4-12 keV ones by 11 +/- 3 mu s, independent of QPO frequency; we found consistent results for the time lags of the upper kHz QPO in 4U 1608-52. The intrinsic coherence of the lower kHz QPO increases from ~0-0.4 at 600 Hz to 1 and 0.6 at 800 Hz in 4U 1636-53 and 4U 1608-52, respectively. In 4U 1636-53 it decreases to 0.5 at 920 Hz, while in 4U 1608-52 we do not have data above 800 Hz. We discuss our results in the context of scenarios in which the soft lags are either due to reflection off the accretion disc or up-/down-scattering in a hot medium close to the neutron star. We finally explore the connection between, on one hand the time lags and the intrinsic coherence of the kHz QPOs, and on the other the QPOs amplitude and quality factor in these two sources.

Phononic Self energy effects and superconductivity in CaC$_6$

We study the graphite intercalated compound CaC$_6$ by means of Eliashberg theory, focusing on the anisotropy properties. An analysis of the electron-phonon coupling is performed, and we define a minimal 6-band anisotropy structure. Comparing with Superconducting Density Functional Theory (SCDFT) the condition under which Eliashberg theory is able to reproduce the SCDFT gap structure is determined, and we discuss the role of Coulomb interactions. The Engelsberg-Schrieffer polaron structure is computed by solving the Eliashberg equation on the Matsubara axis and analytically continuing it to the full complex plane. This reveals the polaronic quasiparticle bands anisotropic features as well as the interplay with superconductivity.

Anisotropic in-plane optical conductivity in detwinned Ba(Fe1-xCox)2As2

We study the anisotropic in-plane optical conductivity of detwinned Ba(Fe1-xCox)2As2 single crystals for x=0, 2.5% and 4.5% in a broad energy range (3 meV-5 eV) across their structural and magnetic transitions. For temperatures below the Neel transition, the topology of the reconstructed Fermi surface, combined with the distinct behavior of the scattering rates, determines the anisotropy of the low frequency optical response. For the itinerant charge carriers, we are able to disentangle the evolution of the Drude weights and scattering rates and to observe their enhancement along the orthorhombic antiferromagnetic a-axis with respect to the ferromagnetic b-axis. For temperatures above Ts, uniaxial stress leads to a finite in-plane anisotropy. The anisotropy of the optical conductivity, leading to a significant dichroism, extends to high frequencies in the mid- and near-infrared regions. The temperature dependence of the dichroism at all dopings scales with the anisotropy ratio of the dc conductivity, suggesting the electronic nature of the structural transition. Our findings bear testimony to a large nematic susceptibility that couples very effectively to the uniaxial lattice strain. In order to clarify the subtle interplay of magnetism and Fermi surface topology we compare our results with theoretical calculations obtained from density functional theory within the full-potential linear augmented plane-wave method.

Theoretical Investigation of Optical Conductivity in Ba [Fe(1-x)Co(x)]2 As2

We report on theoretical calculations of the optical conductivity of Ba [Fe(1-x)Co(x)]2 As2, as obtained from density functional theory within the full potential LAPW method. A thorough comparison with experiment shows that we are able to reproduce most of the observed experimental features, in particular a magnetic peak located at about 0.2 eV which we ascribe to antiferromagnetic ordered magnetic stripes. We also predict a large in-plane anisotropy of this feature, which agrees very well with measurements on detwinned crystals. The effect of Co doping as well as the dependence of plasma frequency on the magnetic order is also investigated.