Messages

16

General Questions and Answers / Re: error in PDOS calculation

« on: December 8, 2022, 13:54 »

Hi,

Have you tried spin=Spin.Up with capital U instead of spin=Spin.up ?

17

General Questions and Answers / Oscillations in EDP

« on: December 8, 2022, 09:55 »

Hi everyone,

I have studied on 5 nm 2D pn junction (doped with 0.005 e/atom) and I have obtained EDP as in figure. What can be the origin of these oscillations? Could these oscillations be due to short length of device size or low doping amount? In addition, EDP should become flat close to the electrodes, right?

Best regards.

18

General Questions and Answers / Re: About Building an Interface

« on: November 8, 2022, 15:14 »

In addition,
What is the difference between applying the strain to the first or second surface?

19

General Questions and Answers / About Building an Interface

« on: November 8, 2022, 14:00 »

Dear experts,

How can we determine the number of layers to include when creating an interface between metal and semiconductor? For example there are different number of layers are added at the last step in Ag(100) and Au(111) and Ag-Si tutorials.

Best regards.

20

General Questions and Answers / Re: Doping pn junction

« on: November 8, 2022, 10:36 »

Thanks for the reply.

21

General Questions and Answers / Re: Graphene Mobility

« on: November 6, 2022, 09:46 »

I would be grateful for any help.

22

General Questions and Answers / Doping pn junction

« on: October 26, 2022, 18:27 »

Hi all,
I have a question about "add doping script".

Do we need to use the doping script which is mentioned in the "silicon junction tutorial" to dope the any device configuration or should we only use the doping tool instead of tag tool?
Also is there any difference between following "by expression --> selection tools --> tags" and "doping tool"?

I will appreciate your answers.

23

General Questions and Answers / Re: Graphene Mobility

« on: October 5, 2022, 15:00 »

Thank you for your comments.

Error message related to the "electron_bands=Automatic"  is at the attachment. "No electron_bands found. Try to increase the energy_range." is written in the log file. The energy range is from -0.5 to 0.5 in the tutorial.

24

General Questions and Answers / Re: Graphene Mobility

« on: September 27, 2022, 14:33 »

In addition, when electron_bands=Automatic, calculation gives error "Electronic_bands not found". Therefore I have to turn electron_bands into All. What is the origin of this problem?

25

General Questions and Answers / Graphene Mobility

« on: September 27, 2022, 09:01 »

Hi all,

I studied on "Phonon-limited mobility in graphene using the BTE" tutorial. Unfortunately, I have found different mobility results for graphene. I have attached e-ph and mobility script as well as results file. Where could I go wrong?
I will be glad if you can help.

26

Scripts, Tutorials and Applications / Re: Zn-ZnO-Zn Transport Calculation

« on: September 25, 2022, 11:37 »

Can any one guide me about this issue?

27

Scripts, Tutorials and Applications / Zn-ZnO-Zn Transport Calculation

« on: August 12, 2022, 15:55 »

Hello,

I have a question about Zn-ZnO-Zn junction tutorial. I tried to create the geometry by following this link "https://forum.quantumatk.com/index.php?topic=5320.msg22991#msg22991", however I can not understand how we select the smallest possible number of atoms, repeat a bit on both sides of the interface.

Also should we make any transformation when retrieving the Zn and ZnO geometries since the first one is hexagonal and the latter is face centered cubic?

Thanks.

28

Scripts, Tutorials and Applications / Re: Transmission spectrum of InSe

« on: June 8, 2022, 10:32 »

Thank you very much, i will do the calculation with DFT-LCAO approach.

29

Scripts, Tutorials and Applications / Re: Transmission spectrum of InSe

« on: June 7, 2022, 17:23 »

Thanks for the link. Also, the Slater-Koster parameter group and set are invisible even though it is written "ATK contains a Slater-Koster model (DFTB) for Mo-S already, contained in the (admittedly experimental) CP2K set" in the transmission tutorial. Is this parameter set removed or is there something wrong with my application?

30

Scripts, Tutorials and Applications / Re: Transmission spectrum of InSe

« on: June 3, 2022, 16:04 »

Thank you for your answer. Where can I see for which materials SE parameter sets are defined?