Heloo All,
I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature. Literature shows the system to be semi conducting (1.33eV) [ GAUSSIAN03 CODE] but my calculations shows conducting (0.1eV). I have varied the mesh as well as energy shift parameters but it seem no change on band gap. Although i had stabilize all the parameters before starting the calculations. Any suggestion regarding this should be welcomed....?
Regards
Amrish Sharma
C/o Dr. Isha Research Lab
Punjabi University, Patiala, India
Are you using the same pseudopotentials and functionals as those in the GAUSSIAN03 work?
I think my pseudos differ.......the study using Gaussian is done by different group ...
Did you check there functional? Siesta has some problems with band gap. If it is the same functional you can look for optimizing basis set and also you can try psml PP for new version of Siesta. Be careful before using PSML PP.
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