Purely anharmonic charge density wave in the two-dimensional Dirac semimetal SnP

Martin Gutierrez-Amigo, Fang Yuan, Davide Campi, Leslie M. Schoop, Maia G. Vergniory, Ion Errea

Research output: Contribution to journalArticlepeer-review

Abstract

Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a metal-insulator transition by coupling two Dirac fermions, resulting in the emergence of a topological phase. Following this idea, here we explore the behavior of three different CDWs in a 2D layered material, SnP, using both density functional theory calculations and experimental synthesis to study its stability. The layered structure of its bulk counterpart, Sn4P3, suggests that the structure can be synthesized down to the monolayer by chemical means. However, despite the stability of the bulk, the monolayer shows unstable phonons at Γ, K, and M points of the Brillouin zone, which lead to three possible CDW phases. All three CDWs lead to metastable insulating phases, with the one driven by the active phonon in the K point being topologically nontrivial under strain. Strikingly, the ground-state structure is only revealed due to the presence of strong anharmonic effects. This underscores the importance of studying CDWs beyond the conventional harmonic picture, where the system's ground state can be elucidated solely from the harmonic phonon spectra.

Original languageEnglish (US)
Article number174112
JournalPhysical Review B
Volume109
Issue number17
DOIs
StatePublished - May 1 2024

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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