Paper from 2024 ("Device from bulk" inactive in GUI)

[Nemthianhoi Zou]

Hi all,

I’m trying to calculate the thermal properties of Bi₂Te₃ (space group R3m) following the methodology from a paper (https://doi.org/10.1016/j.scriptamat.2024.115991). I was able to successfully compute the density of states (DOS) for the bulk structure.

However, I’m having trouble creating a device configuration from the bulk structure. The “Device from Bulk” option in the GUI is grayed out (inactive), so I can’t define electrodes.

Could anyone explain why this option might be unavailable, and how I should proceed to set up a device model from the bulk structure?

Thanks in advance!

[Anders Blom]

The trigonal crystal cannot be cleaved to make an orthogonal cell, except in certain directions. The electrodes must have one direction (C) that is perpendicular to the two others (AB).

[Nemthianhoi Zou]

Dear Anders Blom,
Thank you for your response. I found your advice very insightful. However, I am not entirely sure how to set the electrode direction (C) so that it is perpendicular to the two AB directions. Could you please elaborate on this procedure?


Thank you once again.

[Anders Blom]

For some crystals it is simply not possible to cleave them in a way that creates an AB plane perpendicular to C. For trigonal cases, it is possible and quite obvious in the hexagonal representation, but mainly only for 0001 surfaces. In short, it will be difficult to use a rhombohedral crystal as electrode...