A very strange PLDOS image

[lknife_ATK]

Dear experts on QuantumATK,

When I tried to calculate the projected local density of state (PLDOS) of a doped device, I got a very strange image, please see the attached .py file and the PLDOS image. I hope that someone here can help me with this issue.

Thanks a lot for your kind help!

Best regards,
lknife_ATK

[lknife_ATK]

I have asked for help here for many days.

Is there anyone who can help me with this issue? I really appreciate for your kind!

[Petr Khomyakov]

You may try changing Data range, setting min value to zero and max to something very small.

[lknife_ATK]

Thank you very much for your kind help! It's really the point!

I used to use the default output of the PLDOS calculation. Now I have learned that the display of the PLDOS can be adjusted through the setting of data range.

Thanks a lot again!

[lknife_ATK]

Dear Petr Khomyakov,

I have one more question. Since the display of the PLDOS image is significantly affected by the data range, if I want to make a comparison of several PLDOS results, do I need to set the data range of all the PLDOS images to the same? In addition, if I want to read the interfacial  "barrier height" directly from the PLDOS image, how can I set the correct data range to show the correct "barrier height"?

According to my observation, it seems that we should set a relatively lower "Max. value" . Is it reasonable?

Thank you again for your kind help last time!

Best regards,
lknife_ATK

[Petr Khomyakov]

For this problem, I would suggest taking a look at this case study https://docs.quantumatk.com/casestudies/ag_si_interface/ag_si_interface.html where some procedure for barrier extraction is demonstrated.

[lknife_ATK]

Dear Petr Khomyakov,

Thank you very much for your suggestion. I have read this case study for many times before. However, besides the method described in this tutorial, in the literatures, I saw someone just used the PLDOS image to determine the barrier height. I had thought that it might be right to do so. And now I feel a little confused if it is feasible since the display of the PLDOS will be affected by the data range setting.

lknife_ATK

[Petr Khomyakov]

Could you give references to that literature? Otherwise, it is difficult to comment on that.