What is it about?
Band structures are a useful concept to represent some electronic properties. However for large systems, they are unwieldy and do not provide as much useful information. Luckily, there exist so called band structure unfolding algorithms that allow us to break down those to more helpful representations. Here, we implemented such a method in a simulation package and show its advantages in three different examples.
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Why is it important?
Band structures for supercells, i.e. (almost) periodic copies of a primitive cell, are difficult to interpret. Our utility bs_sc2pc to the CASTEP code package automatically unfolds such supercell band structures to offer a better insight into the electronic structure of the material. We demonstrate its usefulness in three different system.
Perspectives
I implemented the bs_sc2pc tool, primarily to get some information from supercell band structures of graphene on Cu substrates or functionalised graphene (see http://dx.doi.org/10.1007/s12274-015-0768-0 ), where the large supercells would only provide limited information. We provided the code back to the CASTEP developers and now all CASTEP users can make use of this utility.
Dr Peter Brommer
University of Warwick
Read the Original
This page is a summary of: Automated effective band structures for defective and mismatched supercells, Journal of Physics Condensed Matter, November 2014, Institute of Physics Publishing,
DOI: 10.1088/0953-8984/26/48/485501.
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