Topological node-line semimetal in compressed black phosphorus

Article

关键词: LOCALIZED WANNIER FUNCTIONS;    WEYL FERMION SEMIMETAL;    DIRAC SEMIMETAL;    1ST-PRINCIPLES CALCULATIONS;    INSULATORS;    ARCS;    TRANSITION;    DISCOVERY;    CD3AS2;    PHASE;   

DOI  :  10.1103/PhysRevB.94.195104

来源: SCIE

【 摘 要 】

Based on first-principles calculations and tight-binding model analysis, we propose that black phosphorus (BP) can host a three-dimensional topological node-line semimetal state under pressure when spin-orbit coupling (SOC) is ignored. A closed topological node line exists in the first Brillouin zone (BZ) near the Fermi energy, which is protected by the coexistence of time-reversal and spatial inversion symmetry with band inversion driven by pressure. Drumheadlike surface states have been obtained on the beard (100) surface. Due to the weak intrinsic SOC of a phosphorus atom, a band gap less than 10 meV is opened along the node line in the presence of SOC, and the surface states are almost unaffected by SOC.

【 授权许可】

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