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A new member of the transition metal dichalcogenide (TMD) family, 2M-WS 2, has been recently discovered and shown to display superconductivity with a critical temperature (Tc) of 8.8 K, the highest Tc among superconducting TMDs at ambient pressure. Using first-principles calculations combined with the Migdal-Eliashberg formalism, we explore how the superconducting properties of 2M-WS 2 can be enhanced through doping. Mo, Nb, and Ta are used as dopants at the W sites, while Se is used at the S sites. We demonstrate that the monotonous decrease in the Tc observed experimentally for Mo and Se doping is due to the decrease in density of states at the Fermi level and the electron–phonon coupling of the low-energy phonons. In addition, we find that a noticeable increase in the electron–phonon coupling could be achieved when doping with Nb and Ta, leading to an enhancement of the Tc of up to 50% compared to the undoped compound.
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Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
Abstract Migdal-Eliashberg theory is one of the state-of-the-art methods for describing conventional superconductors from first principles. However, widely used implementations assume a constant density of states around the Fermi level, which hinders a proper description of materials with distinct features in its vicinity. Here, we present an implementation of the Migdal-Eliashberg theory within the EPW code that considers the full electronic structure and accommodates scattering processes beyond the Fermi surface. To significantly reduce computational costs, we introduce a non-uniform sampling scheme along the imaginary axis. We demonstrate the power of our implementation by applying it to the sodalite-like clathrates YH6and CaH6, and to the covalently-bonded H3S and D3S. Furthermore, we investigate the effect of maximizing the density of states at the Fermi level in doped H3S and BaSiH8within the full-bandwidth treatment compared to the constant-density-of-states approximation. Our findings highlight the importance of this advanced treatment in such complex materials.
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- PAR ID:
- 10516921
- Publisher / Repository:
- Springer Nature
- Date Published:
- Journal Name:
- Communications Physics
- Volume:
- 7
- Issue:
- 1
- ISSN:
- 2399-3650
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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