Title

Accessible Computational Modelling of Electronic Band Structures

Document Type

Oral Presentation

Event Website

https://source2022.sched.com/

Start Date

18-5-2022

End Date

18-5-2022

Keywords

Electronic Band Structure, Computational Physics, Physics Teaching Resources

Abstract

Quantum systems are largely characterized by the energies of their states. The set of electron energies in solid materials is called band structure. Most electronic properties of a particular material can be understood by studying its band structure. This makes calculating band structures of significant interest to physicists and materials scientists. Many tools exist for calculating band structures, ranging from pen and paper to more contemporary methods including top-tier toolkits designed to run on supercomputers. However, intermediate tools that can be used by undergraduate students to numerically compute band structures are not readily available. This project aims to fill this gap in intermediate tooling by developing a program to calculate band structures at a level higher than is feasible with pen and paper, but that will run on a standard desktop PC. The program was constructed using Python and includes a user-friendly graphical interface. It allows the user to input the details of a crystal structure and select one or more approximation schemes with which to calculate band structures. When run, the program produces a plot with the calculated band structure(s) alongside a density of states plot. The ability to easily calculate and compare band structures will illustrate core ideas in band theory such as band splitting without requiring tedious calculation by hand. The program enables students to relate how different parameters change the resulting band structure and will serve as the basis for new curriculum used in classroom settings such as CWU’s Solid State Physics (PHYS 441).

Faculty Mentor(s)

Benjamin White

Department/Program

Physics

Additional Mentoring Department

Physics

Streaming Media

Share

COinS
 
May 18th, 12:00 AM May 18th, 12:00 AM

Accessible Computational Modelling of Electronic Band Structures

Quantum systems are largely characterized by the energies of their states. The set of electron energies in solid materials is called band structure. Most electronic properties of a particular material can be understood by studying its band structure. This makes calculating band structures of significant interest to physicists and materials scientists. Many tools exist for calculating band structures, ranging from pen and paper to more contemporary methods including top-tier toolkits designed to run on supercomputers. However, intermediate tools that can be used by undergraduate students to numerically compute band structures are not readily available. This project aims to fill this gap in intermediate tooling by developing a program to calculate band structures at a level higher than is feasible with pen and paper, but that will run on a standard desktop PC. The program was constructed using Python and includes a user-friendly graphical interface. It allows the user to input the details of a crystal structure and select one or more approximation schemes with which to calculate band structures. When run, the program produces a plot with the calculated band structure(s) alongside a density of states plot. The ability to easily calculate and compare band structures will illustrate core ideas in band theory such as band splitting without requiring tedious calculation by hand. The program enables students to relate how different parameters change the resulting band structure and will serve as the basis for new curriculum used in classroom settings such as CWU’s Solid State Physics (PHYS 441).

https://digitalcommons.cwu.edu/source/2022/COTS/48