Magnetic ordering and topology in Mn2Bi2Te5 and Mn2Sb2Te5 van der Waals 
materials

Eremeev V, S.; Otrokov, M. M.; Ernst, Arthur; Chulkov V, E.

doi:10.1103/PhysRevB.105.195105

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Magnetic ordering and topology in Mn₂Bi₂Te₅ and Mn₂Sb₂Te₅ van der Waals materials

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Ernst, Arthur
Nano-Systems from Ions, Spins and Electrons, Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1103/PhysRevB.105.195105
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Citation

Eremeev V, S., Otrokov, M. M., Ernst, A., & Chulkov V, E. (2022). Magnetic ordering and topology in Mn₂Bi₂Te₅ and Mn₂Sb₂Te₅ van der Waals materials. Physical Review B, 105(19): 195105. doi:10.1103/PhysRevB.105.195105.

Cite as: https://hdl.handle.net/21.11116/0000-000A-DDEA-6

Abstract

Using density functional theory calculations we study atomic, electronic, and magnetic structures and their influence on the topological phase of Mn₂Bi₂Te₅ and Mn₂Sb₂Te₅ van der Waals compounds. Our results show that the antiferromagnetic topological insulator (AFM TI) phase in Mn₂Bi₂Te₅ is robust both to details of the magnetic ordering within its structural units, nonuple layer (NL) blocks, and the type of atomic layer stacking, NaCl-type ABC or NiAs-type ABAC, within the (MnTe)₂ sublattice. The structure with the NiAs-type stacking is energetically more favorable for both compounds. However, for Mn₂Sb₂Te₅ the AFM TI phase is realized in the unstable structure with ABC stacking while it is a Dirac semimetal in favorable structure with NiAs stacking within a (MnTe)₂ sublattice. We also show that imposing the overall ferromagnetic state by applying an external magnetic field can drive the Mn₂Bi(Sb)₂Te₅ compounds into different topologically nontrivial phases like axion insulator or Weyl semimetal.