Mn‐Substituted Topological Phase Transition in Topological Insulator Pt ₂ HgSe ₃

ABSTRACT

Topological materials have gained a significant interest in recent years due to their unique features, leading to topological insulators (TI), Dirac or Weyl semimetals, etc. The layered material is found to be a dual TI characterized by significant spin–orbit coupling and band inversion. We employ a density functional theory (DFT) approach to search a magnetic Weyl semimetal (WSM) by replacing Pt (I) with Mn in . Here, Mn substitution introduces an exchange field, resulting time‐reversal symmetry breaking by lifting spin degeneracy of bulk Dirac states in the band structure. Topological property calculation shows that Mn‐substituted is a magnetic WSM having 24 Weyl points close to the Fermi level. They are found to influence intrinsic anomalous Hall conductivity that rises up to 1100 S/cm around 0.8 eV and 280 S/cm at the Fermi level along easy magnetization axis [001]. Our study shows that substitution of a magnetic atom can play a significant role in tuning the electronic topology of . We found that bulk undergoes topological phase transition from TI to magnetic WSM. It is predicted that Mn‐substituted can be a promising candidate for high speed spintronics and electronics devices.