The main goal of this learning module is to introduce students to the correlation between structure and electronic properties,and help them develop a more intuitive understanding of the origin of bands in a material.

The module consists of:

 * Two introductory lecture slides available online as presentations 
  * Overview Lecture [[File(Atomic Structure Bonding and Band structure1.pptx)]]
  * Prelab Lecture
 * Hands-on lab involving Density Functional Theory (DFT) simulations via nanoHUB.org
  * Lab Handout [[File(Lab_handout.docx)]]


Why DFT simulations?
 
DFT simulations predicts the Kohn Sham energy eigen values of a realistic systems and allows us to obtain the Kohn Sham bandstructure. Such a description can help students understand the intimate connection between atomic structure and electronic structure through computational experiments. Image to right shows bandstructure descriptions from [[Resource(dftqe)]]

Learning Objectives

Upon completion of this learning module most students will be able to:
 * Compute Kohn Sham band structures of crystalline structures using online DFT simulations with the [[Resource(dftqe)]]
 * How bands are formed in real materials
 * Identify the how the bands are occupied and calculate the bandgap.
 *Identify the type of solid (metallic, semiconducting or insulating)
 * Distinguish between direct and indirect band gap materials
 * Identify the approximations involved in doing DFT calculations

Some students are expected to understand:
 * How the s and p orbitals interact and their relationship to lattice paramter
 * How do the numerical approximations affect the DFT results

Instructors can build on this module to teach hybridization and mixing of the orbitals in Si diamond structure.

Audience