How to use boltztrap for a 2-D system?

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17 December 2020 8,022 5 View

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Hind Benzidi

In 2D materials, we broke the symmetry of the system so u get an error .In this case, u can use the file attached

Shagun Nag

Dear Hind Benzidi , the file that you have shared is the same as we use for 3D materials. Can you please tell what are the changes required in the file to use it for 2D materials.

The qe2boltz.py file is same for 3D and 2D materials in normal cases. In case, if 2D material shows no symmetry, then we need to make some changes in qe2boltz.py in order to use it to calculate the transport properties.