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FHI-aims Tutorial: Electronic Conductivity and Mobility from First Principles with the Kubo-Greenwood Formula

Objectives

In this tutorial, you will learn how to compute band-type conductivities viz. mobilities using the ab initio Kubo-Greenwood (aiKG) formalism implemented in FHI-aims.

The tutorial covers these topics:

  • A brief introduction to the fundamental physical background of the Kubo-Greenwood formula.
  • An introduction to the necessary and optional input tags that allow to run and configure an aiKG calculation.
  • A quick guide on how to analyze and rationalize the output.

For more details about the aiKG formalism, please refer to this paper.

This tutorial is prepared by Jingkai Quan with the support of Christian Carbogno, Sebastian Kokott and Konstantin Lion.

Prerequisites

Users of this tutorial should have:

  • A sufficiently good understanding of the Unix command line.
  • A working FHI-aims executable (Version number > 240920).
  • A basic understanding of electronic band-structure and density-of-states calculations, as provided by this tutorial.
  • A laptop with eight or more physical cores.

Outline

  1. Optical Conductivity Calculation for a 4-Atom Aluminum Cell

  2. Mobility Calculation for a 16-atom Aluminum Supercell

  3. Electron Mobility Calculation for a 40-atom SrTiO\(_3\) Supercell