Topics

1

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

2

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

3

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

4

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

5

General Questions and Answers / 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

6

General Questions and Answers / something wrong with the DOS block (2019.03)

« on: June 12, 2019, 03:28 »

Hi, ATK experts,

     Recently I failed several time when calculating the DOS of a bulk material. The ATK version I am using is 2019.03. I  tried to run the calculation using a local machine and a computer cluster but both failed. Attached are the .py file and .log file of one of the calculation. Can someone help me with this issue? Thank you very much for your concerning.

7

General Questions and Answers / about the convergence of the IV calculation

« on: March 12, 2019, 03:58 »

Dear ATK experts,

I am suffering the convergence issues about the IV calculation. I am now using ATK 2018.6. When I tried to calculate the IV plot of a 2D lateral junction using Extended Huckel method, it cannot converge at many bias points. I have tried to increase the doping level (from 5*10¹⁹ to 1*10²⁰ ) , change the Poisson solver (Multigrid, Direct), the boundary condition,.... However, the issue still exist.

Please see attached the .py file and the IV plot obtained. Can anybody here help me about this problem? Thank you very much!