Structural stability, electronic structure, and superconductivity of cubic sodium hexaboride NaB6 from first-principle calculations
| Autor: | Cancan Shao, Zhikang Yuan, Lingjuan Hao, Kun Luo, Feifei Ling, Mei Xiong, Dongli Yu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Superconductivity
Materials science 010304 chemical physics Condensed matter physics Phonon General Physics and Astronomy 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Spectral line Structural stability 0103 physical sciences First principle Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Electronic band structure |
| Zdroj: | Chemical Physics Letters. 722:80-84 |
| ISSN: | 0009-2614 |
| Popis: | The structural stability, electronic structure, and superconductivity of cubic sodium hexaboride NaB6 are calculated from first principles using density functional theory (DFT). The calculations of phonon dispersion spectra, formation energy, and elastic constants indicate that the cubic NaB6 is dynamically, thermodynamically, and mechanically stable, respectively. The cubic NaB6 has lower formation energy compared with the experimentally synthesized KB6. The calculated band structure and PDOS demonstrate the metallicity of NaB6. The superconducting transition temperatures at ambient pressure for NaB6 and KB6 are predicted to be 15.7 K with λ = 0.60 and 14.6 K with λ = 0.57, respectively. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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