Is it very crucial to choose an appropriate K path and K points and their step sizes for bands calculation? If so, is there an established way to calculate the k path for every unique structure? Structures like crystals, polycrystalline materials, nanomaterilals?
For crystals, it is much easier. Every Bravais lattice has a well-defined symmetry path which can be easily found online or textbook.
For materials with boundaries, it is really tricky. One way people has dealt with GBs is by calculating the bandstructures of individual grains (by treating each domain to be crystalline) and then use energy and momentum conservation to compute transmission across GBs for electrical transport . If you are eventually interested in doing transport then you can check out the following two papers--https://www.nature.com/articles/s41598-017-16744-0
https://iopscience.iop.org/article/10.1088/2632-959X/ac0597/meta
Hi Hannah Jeniffer ,
If you have a crystallographic structure file or an input file for your band structure calculation you may use the following utility from materials cloud to generate K paths commensurate to the structure.
https://www.materialscloud.org/work/tools/seekpath
Supported input formats are listed in the webpage.
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