Can SHG with yambo_nl work on one-dimension nano structure?
Posted: Wed Mar 13, 2024 3:36 am
Hi,
I am trying to apply SHG calculation on one-dimensional nanostructure, but I have not found any literature on that.
For linear optical calculation on one-dimension nanostructure with YAMBO, I found publications about single-wall BN nanotubes(https://doi.org/10.3390/cryst12060870), SiC carbon nanotubes (https://doi.org/10.1088/1402-4896/aca5cf) and graphene nanoribbon on earlier publication(https://doi.org/10.1038/ncomms5253).
I guess the procedure should be the same as a two-dimensional material, like h-BN or MoS2 monolayer. But I need to change the dimension, like the vacuum volume cutoff. Also more vacuum volume might add to the requirements of memory and calculation error.
Has anyone tried that? I appreciate any guidance and tutorial on that!
I am trying to apply SHG calculation on one-dimensional nanostructure, but I have not found any literature on that.
For linear optical calculation on one-dimension nanostructure with YAMBO, I found publications about single-wall BN nanotubes(https://doi.org/10.3390/cryst12060870), SiC carbon nanotubes (https://doi.org/10.1088/1402-4896/aca5cf) and graphene nanoribbon on earlier publication(https://doi.org/10.1038/ncomms5253).
I guess the procedure should be the same as a two-dimensional material, like h-BN or MoS2 monolayer. But I need to change the dimension, like the vacuum volume cutoff. Also more vacuum volume might add to the requirements of memory and calculation error.
Has anyone tried that? I appreciate any guidance and tutorial on that!