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EnglishMotivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in T-c, followed by an eventual decrease for higher pressures. We demonstrate that this T-c valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the gamma Fermi surface with s-orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of delta Fermi surfaces with 3d-orbital character generate strong e-ph interband couplings in alpha delta and beta delta channels, and hence lead to an increase of T-c. For higher pressures, the phonon hardening finally dominates, and T-c decreases again. Our study reveals that the intriguing T-c valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of T-c detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.
| Titolo: | Origin of the pressure-dependent Tc valley in superconducting simple cubic phosphorus | |
| Autore/i: | Wu, X.; Jeschke, H. O.; Di Sante, D.; Von Rohr, F. O.; Cava, R. J.; Thomale, R. | |
| Autore/i Unibo: | ||
| Anno: | 2018 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevMaterials.2.034802 | |
| Abstract: | Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in T-c, followed by an eventual decrease for higher pressures. We demonstrate that this T-c valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the gamma Fermi surface with s-orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of delta Fermi surfaces with 3d-orbital character generate strong e-ph interband couplings in alpha delta and beta delta channels, and hence lead to an increase of T-c. For higher pressures, the phonon hardening finally dominates, and T-c decreases again. Our study reveals that the intriguing T-c valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of T-c detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth. | |
| Data stato definitivo: | 2022-02-28T21:52:46Z | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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