First-principles Studies for the Hydrogen Doping Effects on Iron-based Superconductors

We study hydrogen doping effects in an iron-based superconductor LaFeAsO_(1-y) by using the first-principles calculation and explore the reason why the superconducting transition temperature is remarkably enhanced by the hydrogen doping. The present calculations reveal that a hydrogen cation stably locating close to an iron atom attracts a negatively-charged FeAs layer and results in structural distortion favorable for further high temperature transition. In fact, the lattice constant a averaged over the employed supercell shrinks and then the averaged As-Fe-As angle approaches 109.74 degrees with increasing the hydrogen doping amount. Moreover, the calculations clarify electron doping effects of the solute hydrogen and resultant Fermi-level shift. These insights are useful for design of high transition-temperature iron-based superconductors.

Magnetic Ordering in Blocking Layer and Highly Anisotropic Electronic Structure of High-Tc Iron-based Superconductor Sr2VFeAsO3: LDA+U Studies

We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium through the Hubbard U. While the standard LDA brings about metallic blocking layers and complicated Fermi surface as in the previous literatures, our calculation changes the blocking layer into insulating one and the Fermi surface becomes quite similar to those of other iron-based superconductors. Moreover, the appearance of the insulating blocking layers predicts high anisotropy on quasi-particle transports and new types of intrinsic Josephson effects.

First-Principles Study for the Anisotropy of Iron-based Superconductors toward Power and Device Applications

Performing the first-principles calculations, we investigate the anisotropy in the superconducting state of iron-based superconductors to gain an insight into their potential applications. The anisotropy ratio $gamma_lambda$ of the c-axis penetration depth to the ab-plane one is relatively small in BaFe2As2 and LiFeAs, i.e., $gamma_lambda sim 3$, indicating that the transport applications are promising in these superconductors. On the other hand, in those having perovskite type blocking layers such as Sr2ScFePO3 we find a very large value, $gamma_lambda sim 200$, comparable to that in strongly anisotropic high-Tc cuprate Bi2Sr2CaCu2O{8-delta}. Thus, the intrinsic Josephson junction stacks are expected to be formed along the c-axis, and novel Josephson effects due to the multi-gap nature are also suggested in these superconductors.

Inclusive electron spectrum in the region of pion production in electron-nucleus scattering and the effect of the quasi-elastic interaction

We have carried out a calculation of the inclusive electron scattering cross section off oxygen in the kinematical region corresponding to beam energies between 700 and 1200 MeV, where quasielastic scattering and single pion production are the dominant reaction mechanisms. The formalism developed and successfully applied to describe quasielastic scattering has been extended to include both delta production and non-resonant pion production. The results are in fairly good agreement with experimental data over the whole range of energy transfer, including the dip region between the quasielastic peak and the first resonance.