Pnma metal hydride system LiBH: a superior topological semimetal with the coexistence of twofold and quadruple degenerate topological nodal lines

Zhou F., Ding G., Cheng Z., Surucu G. , Chen H., Wang X.

JOURNAL OF PHYSICS-CONDENSED MATTER, vol.32, no.36, 2020 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 36
  • Publication Date: 2020
  • Doi Number: 10.1088/1361-648x/ab8f5d
  • Keywords: first-principles, electronic structures, topological nodal lines, GENERALIZED GRADIENT APPROXIMATION, DIRAC SEMIMETAL, POINTS, STATES


To date, a handful of topological semimetals (TMs) with multiple types of topological nodal line (TNL) states have been theoretically predicted in novel materials. However, their TNLs are often affected by many factors, such as spin-orbit coupling (SOC) effect, strain, and the extraneous bands near the band crossing points, and therefore, the TNL states cannot be easily verified by experiments. Here, by using first-principles calculations, we report that the Pnma LiBH is a potential TM with twofold and quadruple degenerate topological nodal lines. These TNLs situate very close to the Fermi level, and do not coexist with other extraneous bands. More importantly, the TNLs of this material are very robust to the effect of SOC, uniform strain, and biaxial strain. The nontrivial band structure in LiBH produces drum-head-like surface states in the (001) surface projection. Our result reveals that LiBH material is an excellent candidate to study the multiple kinds of TNLs.