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Locating the position of certain band (from band str.) in bulk config?
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Topic: Locating the position of certain band (from band str.) in bulk config? (Read 4253 times)
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Ash
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Locating the position of certain band (from band str.) in bulk config?
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on:
May 3, 2012, 16:59 »
Is it possible to determine the location of the particular band from band structure in the bulk configuration?
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Nordland
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Re: Locating the position of certain band (from band str.) in bulk config?
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Reply #1 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?
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Ash
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Re: Locating the position of certain band (from band str.) in bulk config?
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Reply #2 on:
May 4, 2012, 06:02 »
Sorry for confusing You !!
I meant the one similar to shown in Figure 3 of attached file.
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zh
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Re: Locating the position of certain band (from band str.) in bulk config?
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Reply #3 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).
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Anders Blom
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Re: Locating the position of certain band (from band str.) in bulk config?
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Reply #4 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
.
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Ash
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Re: Locating the position of certain band (from band str.) in bulk config?
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Reply #5 on:
May 4, 2012, 13:54 »
Thanks Anders for correcting the figure. It certainly solved my problem.
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Locating the position of certain band (from band str.) in bulk config?