Purely anharmonic charge-density wave in the 2D Dirac semimetal SnP

TL;DR

This study investigates three charge-density-wave phases in 2D SnP, revealing that strong anharmonic effects are crucial for understanding its ground state and topological properties, combining theoretical and experimental approaches.

Contribution

It demonstrates the importance of anharmonic effects in determining the ground state and topological phases of 2D SnP, expanding beyond traditional harmonic phonon analysis.

Findings

All three CDWs lead to metastable insulating phases.

The K-point driven CDW is topologically non-trivial under strain.

Strong anharmonic effects reveal the true ground state structure.

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 new 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 exfoliation or chemical means. However, despite the stability of the bulk, the monolayer shows unstable phonons at {\Gamma}, K, and M points of the Brillouin zone, which lead to three possible charge-density-wave phases. All three CDWs lead to metastable insulating phases, with the one driven by the the active phonon in the K point being topologically non-trivial 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.