First-Principles Calculation of the Real-Space Order Parameter and Condensation Energy Density in Phonon-Mediated Superconductors
A. Linscheid, A. Sanna, A. Floris, E. K. U. Gross
DOI 10.1103/PhysRevLett.115.097002 · Physical Review Letters
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Abstract
We show that the superconducting order parameter and condensation energy density of phonon-mediated superconductors can be calculated in real space from first principles density functional theory for superconductors. This method highlights the connection between the chemical bonding structure and the superconducting condensation and reveals new and interesting properties of superconducting materials. Understanding this connection is essential to describe nanostructured superconducting systems where the usual reciprocal space analysis hides the basic physical mechanism. In a first application we present results for MgB2, CaC6 and hole-doped graphane.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 9.4 | Pressure not reported | unknown |
| CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.5 | Pressure not reported | unknown |
| C2H2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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