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Band unfolding with NAO basis

The objective

In this tutorial, you will learn the fundamentals of how to run band unfolding calculation with FHI-aims.

On the technical side, the tutorial will include:

  • Brief introduction of the band unfolding method in NAO basis (and all LCAO type of basis).
  • Some necessary and optional input tags of band unfolding calculation.
  • Brief analyzation of the output files.

This tutorial is prepared by Jingkai Quan.

Prerequisites

Users of this tutorial should have:

  • A sufficiently good understanding of the Unix command line.
  • An installed FHI-aims executable after version 240920.
  • Experience in electronic band structure and density of states calculation, see here.
  • A laptop with 8 physical cores should be sufficient.

Outline

  1. Supercell with diagonal transformation matrix.

    1. Perfect \(2 \times 1 \times 1\) Hydrogen box
    2. Disturbed \(2 \times 2 \times 2\) Diamond supercell

  2. Supercell with non-diagonal transformation matrix.