Stabilizing Topological States in ZrTe 5 from First-Principles Defect Physics

Key Points

• This research aims to explore how defects influence the stabilization of topological states in ZrTe5.
• Utilized first-principles calculations to examine defect-induced electronic properties of ZrTe5.
• Analyzed various types of defects including vacancies and interstitials in the crystalline structure.
• Identified specific defects that enhance the stability of topological surface states.
• Demonstrated a significant alteration in electronic properties due to intrinsic defects.