Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - lknife_ATK

Pages: [1] 2
1
General Questions and Answers / Re: A very strange PLDOS image
« on: December 16, 2019, 14:26 »
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

2
General Questions and Answers / Re: seeking for help on the explanation of EDP plot
« on: December 16, 2019, 14:14 »
Dear Petr Khomyakov,

Thank you very much for your prompt reply. Attached are the .py files with doping, n-doping and p-doping.
Strangely, the EDP plots obtained are almost the same, with no influence of the doping type and doping level.

BTW, I am using ATK2019.03.

Best regards,
lknife_ATK

3
General Questions and Answers / Re: A very strange PLDOS image
« on: December 16, 2019, 08:06 »
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

4
General Questions and Answers / Re: seeking for help on the explanation of EDP plot
« on: December 16, 2019, 03:36 »
Attached are the device configuration: I optimized it using the study object: OptimizeDeviceConfiguration.
It can be seen that the sharp jump of the EDP plot occurs at the right end of the device. I increased the doping level of the middle semiconducting part up to 1e20, and increased the length of the right electrode extension, however, there is almost no influence on the EDP plot.

One of the reasons for the strange EDP plot might be that: the electrodes used here is not conductive metal but a semimetal with less conductivity.

5
General Questions and Answers / seeking for help on the explanation of EDP plot
« on: December 16, 2019, 03:24 »
Dear experts,

I got a device based on a sandwiched structure and calculated its EDP plot. The result seems strange: a very sharp jump back to the potential of the left electrode at the end of the device. Please see the attached figure and the associated .py file. Also, I attached the EDP plot of a MTJ device which was gotten from tutorial: "Spin transport in magnetic tunnel junctions". In my opinion, the latter EDP plot of the MTJ should be a normal one, while there might be some problem with my device configuration.

Can anyone here help me with this issue? Thanks a lot for your kind help!

Best regards,
lknife_ATK

6
General Questions and Answers / Re: problem with the "stretch cell" plugin
« on: December 11, 2019, 02:39 »
After being stretched, it seems that the vector C can be changed, but the coordinates of the atoms will not be affected.

Attached is the structure after being stretched in the c direction by 1.1. It was shown that the c vector was increased by 1.1 times after being stretched. However, nothing happend with the selected Au atoms.

7
General Questions and Answers / Re: problem with the "stretch cell" plugin
« on: December 11, 2019, 02:24 »
I tried to follow the tutorial to see what's the problem.

When I wanted to stretch all the Au atoms in the central region by 0.9925, as said in the tutorial, nothing happend with the corrdinates of the Au atoms, which were expected to be changed after stretching. Can I draw a conclusion that something wrong with the "stretch cell" plugin?

I tried "stretch cell" plugin in  VNL-ATK 2019.03 and VNL-ATK 2018.06, neither of them worked well.

I hope that someone can check it and help me with this problem.

Thanks!

8
General Questions and Answers / problem with the "stretch cell" plugin
« on: December 10, 2019, 08:06 »
Dear ATK experts,

I encountered a problem with the "stretch cell" plugin. I made an device based on interfacial structure. Following the tutorial "Advance device relaxation-manual workflow", firstly, I got a relaxed right electrode, which was stretched in the z direction by 1.08578. When I wanted to apply the tensile strain onto the right part of the central region, the plugin "stretch cell" did not work well. I don't know what's the reason. If it is because the strain is too large or if it is because something wrong with the "stretch cell" plugin?

I am using the ATK 2019.03. Attached is the structure. I am looking forward to you kind help!

Best regards,

lknife_ATK

9
General Questions and Answers / Re: A very strange PLDOS image
« on: December 3, 2019, 13:46 »
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!

10
General Questions and Answers / Re: About the ElectrostaticPotential (How can I get this plot using ATK)?
« on: December 3, 2019, 13:17 »
Thank you very much for your valuable advice! I will try as you suggested.

11
General Questions and Answers / Re: About the ElectrostaticPotential (How can I get this plot using ATK)?
« on: December 2, 2019, 14:50 »
I have asked for help here for many days.

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

12
General Questions and Answers / Re: A very strange PLDOS image
« on: December 2, 2019, 14:37 »
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!

13
General Questions and Answers / About the ElectrostaticPotential (How can I get this plot using ATK)?
« on: November 26, 2019, 07:50 »
Dear ATK experts,

I want to know if ATK can get the attached plot, which was calculated using vasp. The Y-axis showing in this graph is "ElectrostaticPotential". However, I am not sure if it is the "ElectrostaticPotential" in Quantum ATK, since the unit of this graph is "eV", not the unit "V" for EDP plot of ATK. 

Can anybody here help me with this problem? Thanks a lot for your kind help!

Best,
lknife_ATK

14
General Questions and Answers / A very strange PLDOS image
« on: November 26, 2019, 07:24 »
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

15
General Questions and Answers / Re: Can ATK calculate local DOS of a bulk configuration?
« 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

Pages: [1] 2