Crystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in Li$_2$Pd$_3$B and Li$_2$Pt$_3$B

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dc.creatorLee, K. -W.
dc.creatorPickett, W. E.
dc.date2005-07-05
dc.date2005-09-18
dc.date.accessioned2026-07-07T06:22:22Z
dc.date.available2026-07-07T06:22:22Z
dc.descriptionAfter theoretical determination of the internal structural coordinates in Li$_2$Pd$_3$B, we calculate and analyze its electronic structure and obtain the frequencies of the two $A_g$ phonons (40.6 meV for nearly pure Li mode, 13.0 meV for the strongly mixed Pd-Li mode). Pd can be ascribed a $4d^{10}$ configuration, but strong 4d character remains up to the Fermi level. Small regions of flat bands occur at -70 meV at both the $Γ$ and X points. Comparison of the Fermi level density of states to the linear specific heat coefficient gives a dynamic mass enhancement of $λ$ = 0.75. Rough Fermi surface averages of the deformation potentials $D$ of individual Pd and Li displacements are obtained. While <$D_{Li}$> is small, <$D_{Pd}> ~ 1.15 eV/Åis sizable, and a plausible case exists for its superconductivity at 8 K being driven primarily by coupling to Pd vibrations. The larger d bandwidth in Li$_2$Pt$_3$B leads to important differences in the bands near the Fermi surface. The effect on the band structure of spin-orbit coupling plus lack of inversion is striking, and is much larger in the Pt compound.
dc.description8 pages and 8embedded figures, to be appeared in PRB
dc.identifierhttps://arxiv.org/abs/cond-mat/0507105
dc.identifierhttp://arxiv.org/abs/cond-mat/0507105
dc.identifierPhys. Rev. B 72, 174505 (2005)
dc.identifierdoi:10.1103/PhysRevB.72.174505
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/95887
dc.subjectSuperconductivity
dc.subjectMaterials Science
dc.titleCrystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in Li$_2$Pd$_3$B and Li$_2$Pt$_3$B
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