Author Topic: Locating the position of certain band (from band str.) in bulk config?  (Read 4501 times)

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Offline Ash

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

Offline Nordland

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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?

Offline Ash

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

Offline zh

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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).

Offline Anders Blom

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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.

Offline Ash

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