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General Questions and Answers / Band structure
« on: April 15, 2009, 07:28 »
Im intrested in finding band structure for graphenes and nanotubes.
My goal is to get these parametres
1)Fermi level
2)Band gap
3)Brillione zone direction
4)Is it metallic or semiconducting?
Should i choose "method" Brillouin Zone Integration?And can u explain what are these number of k points (A)(B) (C)?
In analysis tab when im intrested calculating energy bands,but i really dont understand what are below tab Band line points(scaled k-points)
About plotting graph.Along the x-axis i see only gamma to K or smth.But how does i know is "gamma" correspond to k=+-pii/a for example.When i resize plot,then there are nothing left in x-axis
I have no idea how to get band gap(Fermi level can be calculated another analyses tab i presume)
Same problem for determining "metallic or semiconducting" state,because plot seems so crazy and im not sure making right consequences about their state
I looked at ATK tutorial(part 2,page 12) and saw some advanced graph.Is it possible to get the script?
My goal is to get these parametres
1)Fermi level
2)Band gap
3)Brillione zone direction
4)Is it metallic or semiconducting?
Should i choose "method" Brillouin Zone Integration?And can u explain what are these number of k points (A)(B) (C)?
In analysis tab when im intrested calculating energy bands,but i really dont understand what are below tab Band line points(scaled k-points)
About plotting graph.Along the x-axis i see only gamma to K or smth.But how does i know is "gamma" correspond to k=+-pii/a for example.When i resize plot,then there are nothing left in x-axis
I have no idea how to get band gap(Fermi level can be calculated another analyses tab i presume)
Same problem for determining "metallic or semiconducting" state,because plot seems so crazy and im not sure making right consequences about their state
I looked at ATK tutorial(part 2,page 12) and saw some advanced graph.Is it possible to get the script?