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., Sürücü G., Chen H., Wang X.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.32, sa.36, 2020 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Sayı: 36
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1088/1361-648x/ab8f5d
  • Dergi Adı: JOURNAL OF PHYSICS-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Anahtar Kelimeler: first-principles, electronic structures, topological nodal lines, GENERALIZED GRADIENT APPROXIMATION, DIRAC SEMIMETAL, POINTS, STATES
  • Gazi Üniversitesi Adresli: Hayır

Özet

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.