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.