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Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo.

Annette Lopez1, Cody A Melton2, Jeonghwan Ahn3

  • 1Department of Physics, Brown University, Providence, Rhode Island 02912, United States.

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|July 21, 2025
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Summary
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We developed a new quantum Monte Carlo method to detect band inversion in topological insulators, crucial for spintronics and quantum computing. This method accurately captures electron correlation and spin-orbit coupling effects in materials like bismuth telluride.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Physics

Background:

  • Topological insulators possess insulating bulk and conducting surface states, with band inversion as a key characteristic.
  • Spin-orbit coupling (SOC) is vital for topological properties, causing orbital character changes at band edges.
  • Accurate many-body methods are needed to detect band inversion in correlated materials for spintronics and quantum computing.

Purpose of the Study:

  • To develop a novel continuum quantum Monte Carlo (QMC) method for detecting band inversion.
  • To accurately account for electron correlation and spin-orbit coupling (SOC) in topological insulators.
  • To enable reliable prediction of band structures for correlated topological materials.

Main Methods:

  • Developed a momentum-space-resolved atomic population analysis using the Löwdin method and diffusion Monte Carlo (DMC).
  • Integrated the method into the QMCPACK ab initio QMC package.
  • Applied the technique to bismuth telluride (Bi2Te3) and its monolayer, bilayer, and bulk forms.

Main Results:

  • Demonstrated band inversion between Bi-p and Te-p states at the Γ-point in bismuth telluride.
  • Observed changes in orbital charge distribution (increased on Bi-p, decreased on Te-p) due to SOC.
  • Quantified differences in band inversion for monolayer versus bilayer and bulk Bi2Te3.

Conclusions:

  • The novel QMC method reliably detects band inversion in topological insulators.
  • This approach enhances the understanding of correlation and topology interplay in materials.
  • Facilitates future many-body studies for discovering novel topological materials.