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First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba).
| Content Provider | Semantic Scholar |
|---|---|
| Author | Haque, Enamul Hossain, M. Anwar Stampfl, Catherine |
| Copyright Year | 2019 |
| Abstract | From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature, Tc, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B1g phonon mode gives rise to a larger electron-phonon coupling constant (1.135) and hence high Tc; notably, higher than that of MgB2. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between σ-bonding electrons and low energy phonons (E2u modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally. |
| Starting Page | 8767 |
| Ending Page | 8773 |
| Page Count | 7 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/C8CP07634K |
| Alternate Webpage(s) | https://arxiv.org/pdf/1808.06700v2.pdf |
| PubMed reference number | 30968874 |
| Alternate Webpage(s) | https://doi.org/10.1039/C8CP07634K |
| Journal | Medline |
| Volume Number | 21 |
| Issue Number | 17 |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
