Superconductivity and topological properties of MgB2-type diborides from first principles
Yipeng An, Jie Li, Kun Wang, Guangtao Wang, Shijing Gong, Chunlan Ma, Tianxing Wang, Zhaoyong Jiao, Xiao Dong, Guoliang Xu, Ruqian Wu, Wuming Liu
DOI 10.1103/PhysRevB.104.134510 · Physical Review B
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Abstract
The superconductivities and topological properties of MgB2-type diborides are investigated by means of first-principles calculations with different exchange-correlation functionals. Functionals with the van der Waals (vdW) correction (such as OptB88-vdW) may predict critical temperature (Tc) comparable with experimental results for several MgB2-type superconductors, particularly for the pristine MgB2 (39.3 vs 39 K). Interestingly, the spin-fluctuation is found to play a significant role in the superconducting behavior of diborides with transition metal elements, and their Tc can be enhanced monotonically by applying tensile strains. Furthermore, Dirac surface states of TaB2 and NbB2 are revealed, suggesting their potential use as topological superconducting materials. This paper provides a useful guideline for ab initio studies of superconductivities and topological properties of vdW layered materials.
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. | 39.3 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
| VB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1 | Pressure not reported | unknown |
| NbB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7.9 | Pressure not reported | unknown |
| TaB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12.4 | Pressure not reported | unknown |
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