Fluorite-type materials in the monolayer limit

2024/04/15 by Shota Ono, Ono, Shota, Ravinder Pawar +1 · 1 citation
Engineering · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Superconducting Materials and Applications

paper · doi:10.48550/arxiv.2404.09394

openalex publication_date 2024/04/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The 2H, 1T, and their distorted structures are known as prototype structures of AB₂ monolayers. Here, we study a puckered structure that is truncated from the (110) surface of fluorite-type materials. 53 fluorite-type materials are investigated based on first-principles approach. The formation energy calculations indicate that seven systems form the puckered structure in the monolayer limit, while other systems form either 1T, 2H, or distorted 1T structures. The puckered structures of PbF₂, PRh₂, and Ga₂Au exhibit negative Poisson's ratio (NPR) in the out-of-plane direction. An analytical model for the NPR is derived. The surface energy calculations predict the appearance of NPR.

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