Superconducting boron allotropes

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    HIGH-TEMPERATURE SUPERCONDUCTIVITY;    HIGH-PRESSURE;    TRANSITION-TEMPERATURE;    CRYSTAL-STRUCTURE;    SUPERHARD;    LANTHANUM;    EXCHANGE;    HYDRIDE;    SOLIDS;   

DOI  :  10.1103/PhysRevB.101.174507

来源: SCIE

【 摘 要 】

The search for elemental allotropes is an active research field to get unusual structures with unique properties. The removal of metal atoms from pressure-induced stable binary compounds has become a useful method for obtaining elemental allotropes with interesting properties that otherwise would not be accessible at ambient pressure. Although three-dimensional boron allotropes have been studied extensively, none of those found so far are superconducting at ambient pressure. Here we propose that NaB4 and Na2B17 can be used as precursors to achieve superconducting boron allotropes at ambient pressure. First-principle swarm-intelligence structure search calculations identify several novel sodium borides (e.g., Na3B2, Na2B3, NaB4, and Na2B17) under high pressure. Interestingly, the B atoms in I4/mmm NaB4 and Pm Na2B17 form three-dimensional frameworks with open channels, where Na atoms are located. After the removal of Na atoms, two hitherto unknown boron allotropes, named as I4/mmm B

【 授权许可】

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