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Exploring Bonding Configurations in MnBi2Te4-Type Materials.

Romakanta Bhattarai1, Trevor David Rhone1

  • 1Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.

ACS Applied Materials & Interfaces
|October 29, 2024
PubMed
Summary

We explored MnBi2Te4-based materials, finding that bonding configuration controls magnetic, electronic, and topological properties. A novel MnBi2S2Te2 phase exhibits the quantum anomalous Hall effect (QAHE).

Keywords:
2D magnetic materialsQAHEbonding configurationsdensity functional theorymonolayer MnBi2Te4 familytopological materials

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Materials

Background:

  • Monolayer MnBi2Te4 is a promising van der Waals (vdW) material with unique magnetic and topological properties.
  • Understanding structure-property relationships is crucial for designing advanced vdW materials.

Purpose of the Study:

  • To systematically investigate crystal structures of the form MnBX2X2, based on monolayer MnBi2Te4.
  • To explore how tuning bonding configurations affects magnetic, electronic, and topological characteristics.
  • To identify novel vdW materials with potential for quantum anomalous Hall effect (QAHE).

Main Methods:

  • First-principles calculations were employed to analyze various crystal structures.
  • Energetically favorable bonding configurations were determined.
  • Magnetic exchange parameters and magnetic anisotropy energy were computed.

Main Results:

  • The Mn-X bond length dictates the most stable bonding configuration in MnBX2X2 monolayers.
  • Elements at the X sites primarily influence the magnetic properties.
  • A stable phase of monolayer MnBi2S2Te2 (γ-MnBi2S2Te2) was predicted, exhibiting the quantum anomalous Hall effect (QAHE).

Conclusions:

  • Bonding configuration is a key factor for tuning magnetic, electronic, and topological properties in MnBi2Te4-type vdW materials.
  • The predicted γ-MnBi2S2Te2 offers a new platform for exploring QAHE.
  • This research provides a pathway for designing functional vdW heterostructures.