4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=10&confId=86">The Proceedings of SAIP2016</a> published on 24 December 2017

Visualizing higher order Brillouin zones with applications

6 Jul 2016, 16:10
1h 50m
Kramer Law building

Kramer Law building

UCT Middle Campus Cape Town
Board: G.346
Poster Presentation Track G - Theoretical and Computational Physics Poster Session (2)

Speaker

Dr Trisha Salagaram (University of Cape Town)

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

No

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

N/A

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

It is common for students to use modern electronic structure codes (ESC) as black-boxes, with little conceptual understanding of the underlying theoretical and computational details of the main components involved. What is needed are simplified problems that illustrate these concepts and are easily coded by third year undergraduate students. An important concept in solid state physics is the first Brillouin zone (BZ) which uniquely determines the electronic energies and wavefunctions for electrons in a periodic potential. ESC calculate material properties using integrations over this zone. Higher order zones are also important; the BZ boundaries define Bragg planes and the constant energy Fermi surface sometimes extends into these zones. The shape of this surface is important in determining many metal properties and low energy interactions.

Using a simple algorithm to sort k-points into their respective Brillouin zones, we can visualize a BZ of any order as well as deconstruct the Fermi surface for metals when it extends into the higher order zones. This is pedagogically useful as a student can write a small code, in a language of their choice, to implement the algorithm for any crystal lattice. We present results for 2D and 3D.

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No

Primary author

Dr Richard Andrew (University of Pretoria)

Co-authors

Prof. Nithaya Chetty (University of Pretoria) Dr Trisha Salagaram (University of Cape Town)

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