Electronic structure, electron-phonon coupling and superconductivity of isotypic noncentrosymmetric crystals Li$_2$Pd$_3$B and Li$_2$Pt$_3$B

Details Electronic structure, electron-phonon coupling and superconductivity of isotypic noncentrosymmetric crystals Li$_2$Pd$_3$B and Li$_2$Pt$_3$B Electronic structure, electron-phonon coupling and superconductivity of isotypic noncentrosymmetric crystals Li$_2$Pd$_3$B and Li$_2$Pt$_3$B

2005-07-12

arxiv.org/abs/cond-mat/0507278v3

Physica C 432 (2005) 173-181

Physics

Condensed Matter

Superconductivity

14 pages, 4 figures An erroneous statement following Eq. 6 in version 1 has been deleted. A statement regarding the possible i

Scientific paper

Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the Fermi-surface averaged electron-phonon matrix element and Hopfield parameter are obtained in the rigid ion approximation of Gaspari and Gyorffy [Phys. Rev. Lett. {\bf 28} (1972) 801]. The contribution of the lithium atoms to the electron-phonon coupling is found to be negligible, while both boron and palladium atoms contribute equally strongly to the Hopfield parameter. There is a significant transfer of charge from lithium, almost the entire valence charge, to the B-Pd(Pt) complex. The electronic structure and superconducting properties of Li$_2$Pd$_3$B, thus, can be understood from the viewpoint of the compound being composed of a connected array of B-Pd tetrahedra decoupled from the backbone of Li atoms, which are connected by relatively short bonds. Our results suggest that conventional s-wave electron-phonon interaction without explicit consideration of SO coupling can explain qualitatively the observed $T_c$ in Li$_2$Pd$_3$B. However, such an approach is likely to fail to describe superconductivity in Li$_2$Pt$_3$B.

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