Prediction of topological phases in metastable ferromagnetic MPX3 monolayers

• DOI: 10.1103/physrevb.107.115104
• Publication Date: 2023-03-03T15:10:35Z
• Authors: Natalya Sheremetyeva; Ilyoun Na; Anay Saraf; Sinéad M. Griffin; Geoffroy Hautier
• Keywords: Metastability

Density functional theory calculations are carried out to study the electronic and topological properties of $M$P$X_3$ ($M$ = Mn, Fe, Co, Ni, $X$ S, Se) monolayers in ferromagnetic (FM) metastable magnetic state. We find that FM MnPSe$_3$ host semimetal signatures gapped when spin-orbit coupling (SOC) is included. These findings supported by explicit Berry curvature Chern number. The choice Hubbard-$U$ parameter describe $d$-electrons thoroughly discussed, as well influence using a hybrid-functional approach. presence band inversions associated features found be formalism-dependent. Nevertheless, routes achieve phase via application external biaxial strain demonstrated. Within picture, structures recovered under pressure 15% (17 GPa). present work provides potential avenue for uncovering new phases phases.