Magnetic ordering and topology in and van der Waals materials

SV Eremeev, MM Otrokov, A Ernst, EV Chulkov - Physical Review B, 2022 - APS
Physical Review B, 2022APS
Using density functional theory calculations we study atomic, electronic, and magnetic
structures and their influence on the topological phase of Mn 2 Bi 2 Te 5 and Mn 2 Sb 2 Te 5
van der Waals compounds. Our results show that the antiferromagnetic topological insulator
(AFM TI) phase in Mn 2 Bi 2 Te 5 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 …
Using density functional theory calculations we study atomic, electronic, and magnetic structures and their influence on the topological phase of and van der Waals compounds. Our results show that the antiferromagnetic topological insulator (AFM TI) phase in 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 ( sublattice. The structure with the NiAs-type stacking is energetically more favorable for both compounds. However, for 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 ( sublattice. We also show that imposing the overall ferromagnetic state by applying an external magnetic field can drive the compounds into different topologically nontrivial phases like axion insulator or Weyl semimetal.
American Physical Society
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