First-principles study on the superconductivity of doped zirconium diborides
Sanjay Nayak, Chandan K. Singh, Martin Dahlqvist, Johanna Rosen, Per Eklund, Jens Birch
DOI 10.1103/PhysRevMaterials.6.044805 · Physical Review Materials
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Abstract
Recent experiments [Barbero et al. Phys. Rev. B 95, 094505 (2017)] have established that bulk superconductivity (Tc∼8.3–8.7K) can be induced in AlB2−typeZrB2 and HfB2, highly covalent refractory ceramics, by vanadium (V) doping. These AlB2−structured phases provide an alternative to earlier diamondlike or diamond-based superconducting and superhard materials. However, the underlying mechanism for doping-induced superconductivity in these materials is yet to be addressed. In this paper, we have used first-principles calculations to probe electronic structure, lattice dynamics, and electron-phonon coupling (EPC) in V-doped ZrB2 and consequently examine the origin of the superconductivity. We find that, while doping-induced stress weakens the EPC, the concurrently induced charges strengthen it. The calculated critical transition temperature (Tc) in electron (and V)-doped ZrB2 is at least one order of magnitude lower than experiments, despite considering the weakest possible Coulomb repulsion between electrons in the Cooper pair, hinting a complex origin of superconductivity in it.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| ZrB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.5 | Pressure unresolved | unknown |
| Zr1-xVxB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.7 | Pressure unresolved | unknown |
| Zr0.96V0.04B2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.33 | Pressure unresolved | unknown |
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