Electronic Structure Analysis

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In this tutorial we will explore different ways to analyze the electronic structure of materials using SIESTA. The tools discussed provide complementary views of the electronic structure and are essential for understanding and interpreting first-principles calculations.

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Tutorial Contents

This tutorial is organized into the following sections:

0. Theoretical Background

background Learn the theoretical foundation

1. Band Structure

Calculate and plot electronic band structures

2. Density of States (DOS)

Compute and visualize the total density of states

3. Atomic Populations

Learn about Mulliken, Hirshfeld, and Voronoi charge analysis schemes

4. Projected DOS (pDOS)

Project the DOS onto specific orbitals or atoms

5. Fat-bands

Visualize orbital character of bands

6. COOP/COHP Analysis intermediate

Analyze chemical bonding with COOP and COHP curves

7. Spin Texture advanced

Study spin vector fields in reciprocal space

• background Theoretical Background
• Band Structure
• Density of States (DOS)
• Atomic Populations
• Projected Density of States (pDOS)
• Fat-bands
• intermediate COOP and COHP Analysis
• advanced Spin texture