2015/04/04 by Zhi Li, Jiu-Xing Zhang · 6 citations
Materials Science · Physics and Astronomy · #Density functional theory #Iron-based superconductors research #Phase (matter) #Phase transition #Rare-earth and actinide compounds #Semimetal #Surface states #Topological Materials and Phenomena #Topological insulator #Topological order #Topology (electrical circuits) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.7566/jpsj.84.054706
published in Journal of the Physical Society of Japan 84(5), 054706 (Physical Society of Japan) · to appear on JPSJ
arxiv created 2015/04/04 · openalex publication_date 2015/04/10 · arxiv updated 2015/06/24 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
By first-principles calculation based on the density functional theory (DFT) with the modified Becke-Johnson local density approximation plus Hubbard U (MBJLDA+U), we studied the band structures of the Yb chalcogenides YbO and YbS under ambient and high pressures. It was revealed that both YbO and YbS have a trivial band topology under ambient pressure, and a nontrivial band topology under high pressure. The topological phase transition is reduced by the pressure-driven single-band inversion between 5d- and 4f -orbitals at the time-reversal invariant momentum (TRIM) point X. A bulk Dirac cone coexisting with a pair of metallic surface states on the [001] surface determined by tight binding model calculation with a slab geometry also demonstrates the nontrivial band topology of YbO and YbS under high pressure.