Recent Posts

1

General Questions and Answers / How to build a bulk silicon?

« Last post by Simon Chen on Today at 02:40 »

To whom it may concern,

Hello, everyone. I am about to build a bulk silicon in three-dimension, which is used to grow SiGe on it. Could anyone tell me how to build this
 appropriate bulk silicon?

Thanks a lot for your help!

Best regards,
Simon Chen

2

General Questions and Answers / Eigenvalues and eigenstates

« Last post by Jahanzaib on Yesterday at 18:51 »

Dear Expert,
I am using QuantumATK V-2023.09. I have attached the pics for my Transmission spectra, I am interested to explore the eigenvalue and eigenstate at energy = -0.14 with spin up only. In previous version, if you click on the peak at certain energy, you can eigenvalue and eigenstates.

Any suggestion

3

General Questions and Answers / e-ph coupling

« Last post by gozde on Yesterday at 06:57 »

Dear experts,

I do not fully understand the connection between initial state energy range and energy tolerance in e-ph coupling calculations. How do we choose energy tolerance set to 0.01 (eV) and the Initial state energy range to go from -0.5 to 0.5 in phonon-limited mobility in graphene using the Boltzmann transport equation tutorial. If we set energy tolerance to 0.1 or 1 eV what happens?

For example, if the phonon energy is 0.02 eV and the energy tolerance is set to 0.01 eV, the difference between the initial and final electronic states should be within 0.01 eV of 0.02 eV (i.e., between 0.01 eV and 0.03 eV) for the electron-phonon matrix element to be calculated. Is it true?

4

General Questions and Answers / Re: Job suddenly stop and Segmentation fault

« Last post by dmicje12 on Yesterday at 06:51 »

Hello, my ATK version is 2023.12-sp1, the operating system is ubuntu24.04 LTS, I have 96 cores and 192 threads(epyc 7k62),
I use 32MPI, 6 threads to calculate,
the memory usage does not exceed the maximum memory(512G),
strangely, my friend uses the 20-core Xeon-e5 series and CentOS version 7.9 and ATK 2022.12 version, and there is no sudden stop of the job when calculating similar structures. (20MPI and threads setting is automatic)
Then I have another machine that is being calculated. Its configuration is xeon 4514y with CentOS 7.9 installed and ATK version 2023.12. When calculating the same structure, the job will suddenly stop. (32MPI and 2 threads)
If you need more information please remind me.
Thanks!
p.s. I will use all threads when calculating. I wonder if this will affect the stability of the calculation?

5

Scripts, Tutorials and Applications / Re: How to resolve the issue?

« Last post by techenthusiast on Yesterday at 05:24 »

It's working. Thank you for your kind advice. 

To ask :
Good morning. I just wanted to ask how to Make Multiple Channels (at least 2) for a GAA CNT FET using quantum atk in NEGF formation. With the same chirality, say (10,0). Thank You.
How to increase Source & drain Height with the same chirality of CNT?
Also, Is there any technical scientific provision for molecular adsorption effect mechanism(Maybe Vander Wal force between target molecules & the CNT-based scattering region/Channel) ? for those channels(each)?   Kindly Let me know,

Thank you.

6

General Questions and Answers / how to consider the effect of scattering on the performance of 2D FETs

« Last post by dong0216 on Yesterday at 04:48 »

Dear all,
I want to konw how to consider the effect of scattering (such asinterfacial Coulomb scattering ) on the performance of the short-channel field effect transistors based on 2D monolayer semiconductors in the QuantumATK software?
Thank you.

7

General Questions and Answers / Re: Pdos code

« Last post by Jahanzaib on Yesterday at 00:38 »

Many thanks Dr. Blom, I got the exact dos.

8

General Questions and Answers / Re: Pdos code

« Last post by Anders Blom on Yesterday at 00:25 »

Isn't it as simple as projecting on the combined list of atom indices for Tin and H atoms, instead of using two separate projections?

You also project H on s and Tin on p, not sure that is relevant. To match the screenshot, you would do

dos_Up = dos.evaluate(projection_list=ProjectionList(atoms=[96,97,98,99,100,101,126,127,128,129,130,131, 60,61,62,63,64,65,138,139,140,141,142,143], angular_momenta=[0,1]), spin=Spin.Up)
dos_Down = dos.evaluate(projection_list=ProjectionList(atoms=[96,97,98,99,100,101,126,127,128,129,130,131, 60,61,62,63,64,65,138,139,140,141,142,143], angular_momenta=[0,1]), spin=Spin.Down)

9

General Questions and Answers / Re: Pdos code

« Last post by Jahanzaib on Yesterday at 00:20 »

Dr. Blom, Thank you for the reply.

I have already mentioned my question in previous request. The code I shared, provides the separate DOS for Tin and Hydrogen, but I am interested in obtaining the combined DOS for both Tin and Hydrogen, as shown in the pictures. If you look at the pictures, I have selected only the edge Tin and Hydrogen atoms.

10

General Questions and Answers / Re: Pdos code

« Last post by Anders Blom on December 9, 2024, 20:12 »

Only screenshot from NanoLab attached. What exactly is your question? Also, maybe better to use ProjectedDensityOfStates.