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- W4323048595 abstract "Density functional theory calculations are carried out to study the electronic and topological properties of $M$P$X_3$ ($M$ = Mn, Fe, Co, Ni, and $X$ = S, Se) monolayers in the ferromagnetic (FM) metastable magnetic state. We find that FM MnPSe$_3$ monolayers host topological semimetal signatures that are gapped out when spin-orbit coupling (SOC) is included. These findings are supported by explicit calculations of the Berry curvature and the Chern number. The choice of the Hubbard-$U$ parameter to describe the $d$-electrons is thoroughly discussed, as well as the influence of using a hybrid-functional approach. The presence of band inversions and the associated topological features are found to be formalism-dependent. Nevertheless, routes to achieve the topological phase via the application of external biaxial strain are demonstrated. Within the hybrid-functional picture, topological band structures are recovered under a pressure of 15% (17 GPa). The present work provides a potential avenue for uncovering new topological phases in metastable ferromagnetic phases." @default.
- W4323048595 created "2023-03-04" @default.
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- W4323048595 date "2023-03-03" @default.
- W4323048595 modified "2023-09-30" @default.
- W4323048595 title "Prediction of topological phases in metastable ferromagnetic <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>M</mml:mi><mml:mi mathvariant=normal>P</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> monolayers" @default.
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- W4323048595 doi "https://doi.org/10.1103/physrevb.107.115104" @default.
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