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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.
Fermiology of various 122 systems are studied through first principles simulation. Electron doping causes expansion of electron and shrinkage of hole Fermi pockets. Isovalent Ru substitution (upto 35%) makes no visible modification in the electron an
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
Band structures of pressure-induced CeNiGe3 and exotic BCS-like YNiGe3 superconductors have been calculated employing the full-potential local-orbital code. Both the local density approximation (LDA) and LDA+U treatment of the exchange-correlation en
Iron-based superconducting layered compounds have the second highest transition temperature after cuprate superconductors. Their discovery is a milestone in the history of high-temperature superconductivity and will have profound implications for hig
We examine the relevance of several major material-dependent parameters to the magnetic softness in iron-base superconductors by first-principles electronic structure analysis of their parent compounds. The results are explained in the spin-fermion m