Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations : The case of FeB4

• We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely fromfirst principles. This method can be generally applied to materials where electron-phonon coupling and spinfluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride(FeB4) with experimentalTc∼2.4K[H.Gouet al.,Phys.Rev.Lett.111,157002(2013)]. We prove thatFeB4is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a largeStoner interaction strength,I=1.5 eV, as calculated from first principles. The other important factor is itsFermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resultingsusceptibility has a ferromagnetic peak aroundq=0, from which we calculated the repulsive interaction betweenCooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phononinteraction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashbergtheory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very stronglydepleted due to coupling to the spin fluctuations. The critical temperature decreases from Tc=41 K, if they arenot taken into account, toTc=1.7 K, in good agreement with the experimental value.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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