# How to identify localized surface states in the band structure

After calculating the band diagram of a structure, is there a way to identify localized surface states?

I am working with Si nanowires with different cross sections. I want to determine the band gap variation between them, and so saturated the surface bonds using H atoms. However I want to confirm that the resulting structures are free of any localized surface states. I have attached two sample band diagrams below.

Note: the K-path varies from the Gamma point along the length of the structure.

• I would try and project the DOS onto the surface atoms thus creating the so-called "fatbands". This will show you the weight of the surface atoms on the individual bands. Oct 28 at 7:40
• Thank you. I shall try that.
– PBH
Oct 28 at 8:40

Something to consider when comparing projected weights for sites is that a system of N sites (orbitals) will have a weight of 1/N for a fully delocalized state.