Electronic Structure

In this section 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.

0. Theoretical Background

background Learn the theoretical foundation

background Theoretical Background

1. Band Structure

Calculate and plot electronic band structures

Band Structure

2. Density of States (DOS)

Compute and visualize the total density of states

Density of States (DOS)

3. Atomic Populations

Learn about Mulliken, Hirshfeld, and Voronoi charge analysis schemes

Atomic Populations

4. Projected DOS (pDOS)

Project the DOS onto specific orbitals or atoms

Projected Density of States (pDOS)

5. Fat-bands

Visualize orbital character of bands

Fat-bands

6. COOP/COHP Analysis intermediate

Analyze chemical bonding with COOP and COHP curves

intermediate COOP and COHP Analysis

7. Spin Texture advanced

Study spin vector fields in reciprocal space

advanced Spin texture

8. Visualizing grid magnitudes (rho2xsf)

Visualization of charge densities and other grid magnitudes (using XSF format)

rho2xsf

9. Visualizing grid magnitudes (g2c_ng)

Visualization of charge densities and other grid magnitudes (using cube-format)

grid2cube (and g2c_ng)