Author Topic: Band structure Energy  (Read 65 times)

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Offline GJK

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Band structure Energy
« on: May 14, 2019, 09:23 »
Hi,

1. We are getting bandstruture diagram appearing as Energy Vs Brillouin zone. What does that diagram signify in our software--Is it E-EF Vs Brillouin zone (or) E Vs Brillouin zone.

2. Is the Brillouin zone plotted in X axis and the k points are same or not???

Your reply is highly appreciated in advance.

Offline Petr Khomyakov

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Re: Band structure Energy
« Reply #1 on: May 14, 2019, 13:24 »
Please could you clarify your questions?

Offline GJK

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Re: Band structure Energy
« Reply #2 on: May 17, 2019, 10:50 »
Hi,

1. Once we generate band structure through our quantum ATK we get a plot between Energy  E and Brillouin zone route(attachment given). The Fermi level EF is normalized to zero. The y-axis says its energy E.The question is that -in the y-axis is it E-EF plot or just E with Fermi level alone being normalized to zero.

2.

Offline GJK

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Re: Band structure Energy
« Reply #3 on: May 17, 2019, 10:56 »
2. In the X-axis plot of band structure, we have the Brillouin zone route specified for each material. Is that the k points???

Because specifically if we draw E-k diagram do we need to replot the band structure or what ATK provides us user-friendly E Vs Brillouin zone route is the E-k plot??? Certain tutorials of yours also claim it as E-k plot. Your valuable reply is highly appreciated.

Regards
Jananikumar

Offline GJK

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Re: Band structure Energy
« Reply #4 on: May 17, 2019, 11:59 »
Band structure for question 1

Offline Jess Wellendorff

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Re: Band structure Energy
« Reply #5 on: May 20, 2019, 14:16 »
It is very simple: The band structure plot is Energy vs. k-point position in the BZ, so the x-axis is a route in the BZ. The y-axis is Energy referenced to the Fermi level, so -2 eV means the energy is 2 eV below the Fermi level. Just a standard band structure plot.