Author Topic: Can ATK calculate local DOS of a bulk configuration?  (Read 66 times)

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Offline lknife_ATK

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Can ATK calculate local DOS of a bulk configuration?
« on: September 3, 2019, 15:21 »
Dear experts,

I got the photo attached in this topic from the ref: NATUREPHYSICS | VOL13 | JULY2017 Quantum spin Hall state in monolayer 1T’-WTe2. It seems to have provided the edge DOS and bulk DOS at the same time. I wonder if ATK can do the same job. And how? As to my knowledge, the PLDOS block can only work for device configuration.

Thank you for your concerning!


lknife

Offline lknife_ATK

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Re: Can ATK calculate local DOS of a bulk configuration?
« Reply #1 on: September 3, 2019, 17:03 »
The related material is a WTe2 nanoribbon, which is periodic only along C direction. It's non-periodic along B direction and has a limited width along this direction. Thus, is it possible for ATK to distinguish and calculate the localized DOS for the edge and central region of the nanoribbon?

Online Petr Khomyakov

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Re: Can ATK calculate local DOS of a bulk configuration?
« Reply #2 on: September 3, 2019, 20:07 »
For bulk configuration, one may use the PDOS analysis object to calculate local DOS, see https://docs.quantumatk.com/manual/Types/ProjectedDensityOfStates/ProjectedDensityOfStates.html.

Offline lknife_ATK

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Re: Can ATK calculate local DOS of a bulk configuration?
« Reply #3 on: September 4, 2019, 05:14 »
Dear Petr Khomyakov,

Thank you very much for your prompt reply! Actually, I have tried PDOS and tried to project by  "site", but the result was not what I expected. There are some other items which can be projected, such as "element",  "shell+orbital+element", "spin up/down" and so on. However, I don't think they can bring me similar result as the attached one. Can you give me some other advices?

Thank you again for your kind help!

Best regards,

lknife

Offline mlee

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Re: Can ATK calculate local DOS of a bulk configuration?
« Reply #4 on: September 4, 2019, 08:39 »
You can do it using the post process from the DOS analysis. After calculation of DOS analysis, you will get the DOS object in your labfloor. Open the DOS analyzer. When you select the structure where you want to see the local DOS using the mouse, it shows the local DOS with selected atom indices. It works in the bulk and slab.