Density functional study of BaNi2As2: Electronic structure, phonons, and electron-phonon superconductivity
Alaska Subedi, David J. Singh
DOI 10.1103/PhysRevB.78.132511 · Physical Review B
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Abstract
We investigate the properties of BaNi2As2 using first-principles calculations. The band structure has a similar shape to that of BaFe2As2, and in particular shows a pseudogap between a manifold of six heavy d electron bands and four lighter d bands, i.e., at an electron count of six d electrons per Ni. However, unlike BaFe2As2, where the Fermi energy occurs at the bottom of the pseudogap, the two additional electrons per Ni in the Ni compound place the Fermi energy in the upper manifold. Thus BaNi2As2 has large Fermi surfaces very distinct from BaFe2As2. Results for the phonon spectrum and electron-phonon coupling are consistent with a classification of this material as a conventional phonon-mediated superconductor although spin fluctuations and nearness to magnetism may be anticipated based on the value of N(EF).
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| BaNi2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.7 | Pressure not reported | unknown |
| BaNi2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4 | Pressure not reported | unknown |
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