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mobility calculations q point
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Topic: mobility calculations q point (Read 2988 times)
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ams_nanolab
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mobility calculations q point
«
on:
February 25, 2017, 16:47 »
In the manual
http://docs.quantumwise.com/tutorials/mobility/mobility.html
The q point for graphene is defined at (0.1, 0, 0) and e-ph coupling is found by step-wise simulating the bandstructure, phonon bandstructure and so, but if I want to do that all together with a single input file. Is it possible without prior knowledge of bandstructure or phonon BS.
Also how to know the q-point ? and which q-point couples with which k-point ?
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Daniele Stradi
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Re: mobility calculations q point
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Reply #1 on:
February 27, 2017, 09:27 »
In principle, if you don't know the band structure a priory, the only reasonable approach is a full integration on the entire Brillouin zones, both in k-space and in q-space.
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