Using molecular fragments to estimate electron-phonon coupling and possible superconductivity in covalent materials
Jonathan E. Moussa, Marvin L. Cohen
DOI 10.1103/PhysRevB.78.064502 · Physical Review B
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Abstract
We examine the electron-phonon coupling in a class of covalent materials by performing calculations on a set of molecular units from which they might be composed. By considering coupling to states at energies in the vicinity of the Fermi energy, we develop a picture of how couplings might be affected as these units are connected to form extended systems. Guided by this study of molecular fragments, we construct two examples of hypothetical covalent superconductors each with a transition temperature estimated to be ∼380 K within Eliashberg theory. These hypothetical materials enter the regime of narrow-bandwidth metals where the superconducting state may be destabilized by one of several electronic instabilities and Eliashberg theory may no longer apply.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| O2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.6 | Pressure not reported | unknown |
| Li Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | Pressure not reported | unknown |
| Ca Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 25 | Pressure not reported | unknown |
| SiH4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure not reported | unknown |
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