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
- (file:Overview Lecture.pptx not found)
- (file:Prelab Lecture.pptx not found)
- Hands-on lab involving Density Functional Theory (DFT) simulations via nanoHUB.org
- (file:Lab handout.docx not found)
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 DFT calculations with Quantum ESPRESSO
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 DFT calculations with Quantum ESPRESSO
- 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.