QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ash on May 3, 2012, 16:59

Title: Locating the position of certain band (from band str.) in bulk config?
Post by: Ash on May 3, 2012, 16:59

Is it possible to determine the location of the particular band from band structure in the bulk configuration?

Title: Re: Locating the position of certain band (from band str.) in bulk config?
Post by: Nordland on May 3, 2012, 22:33

What do you mean by position? The band structure is a function for the eigenvalues through a path in the Brillouin zone. So what do you mean with a specific bands location?

Title: Re: Locating the position of certain band (from band str.) in bulk config?
Post by: Ash on May 4, 2012, 06:02

Sorry for confusing You !!
I meant the one similar to shown in Figure 3 of attached file.  ;)

Title: Re: Locating the position of certain band (from band str.) in bulk config?
Post by: zh on May 4, 2012, 08:05

You may try the analysis of the local density of states for a given k and band index (i.e., corresponds to a given eigenvalue).

Title: Re: Locating the position of certain band (from band str.) in bulk config?
Post by: Anders Blom on May 4, 2012, 09:21

The caption of Fig 3 says "space charge distribution", which one first would interpret as the electron density (thus, the caption is a big ambiguous). Looking closer at the plot it's clear that what it really shows are most likely the Bloch states (at Gamma, I think) of various bands. These can easily be computed with ATK following one of our tutorials (http://quantumwise.com/documents/tutorials/latest/GrapheneBloch/).

Title: Re: Locating the position of certain band (from band str.) in bulk config?
Post by: Ash on May 4, 2012, 13:54

Thanks Anders for correcting the figure. It certainly solved my problem.  ;)