Topics

1

General Questions and Answers / Strange Band-structure of ZrSe2

« on: June 24, 2017, 10:07 »

Hello Guys,

I have tried to get bandstructure of ZrSe2. Something strange happened (Please look at image precisely, you will see VBM is higher than CBM).
could you help me to get right bandstructure with 0.498eV bandgap. 

I attached images and Python file.
I simulated two times with different value, however, both simulations did with GGA/PAW/PBE
One simulation run with 150 Hartree and 89 k Sampling. the other one with 75 Hartree 41 K sampling. If you check both images you will see similar results

If you need extra information, Please let me know

Thanks in advanced

2

General Questions and Answers / Some thing wrong with MoTe2 calculations ?!!!!!!!!

« on: June 22, 2017, 12:09 »

Hello Dear,

I am trying to get band structure of MoTe2( expected to see roughly 1.07 eV bandgap) well something wrong with simulation. I am asking for some guidance after simulations of two different type of MoTe2(1 from ATK database, 1 From MaterialProject).
Back to My question,
I have chosen MoTe2 1.1.1 (GGA/PAW/PBE), cutoff 75Hartree and 41K sampling. I saw that pseudopotential of Mo by default is FHI/Ti0 (interesting) so to ease the calculation I changed Te to the same thing. Optimization part I chose : Maximum step 200 and Tolerance 0.01 e/V and 0.01 e/V^-3 .

After 1.5 days, MoTe2 simulation is in the 44 step, it has not stopped yet. when I look at MoTe2 video precisely (.tar file I mean) 2 atom of Te come much closer to each other which is strange. I had MoS2 or even MoSe2 bandstructure less than 24hrs. what is wrong with its?

If I need to provide more information please let me know.

Thanks in advanced 

3

General Questions and Answers / MoS2 bandstructure

« on: June 6, 2017, 17:17 »

Hey Dear,

It would be great if someone can help me to understand MoS2 bandstructure and the rest of 2D materials theory.
You are wondering what I am looking for? Well, we know Monolayer MoS2 is n-type So, how I got right bandgap value but p-type. ? if I am right n-type or p-type structure means  Ef located near conduction or valence band, but My graph shows Ef located in the middle.  why?
 
I used 1.1.1 to get MoS2 bandstructre. LDA-PZ
If you need extra information please let me know.


Thanks in advanced.

4

General Questions and Answers / ZrS2

« on: May 29, 2017, 13:21 »

Hey guys
I am trying to simulate ZrS2 monolayer. Actually, I tried many times last week to get its band structure.

Bandstructure of 1*1*2 is different with 2*2*1. My question is how I am able to get same band structure?

I used GGA/PBE/DZP with ecut off 75Hartree and sampling 60.60.1 for my calculation.

Please look at my attached files and let me know what's wrong with my results.


Thanks in advanced.

5

General Questions and Answers / ZrS2 bandstructure

« on: May 29, 2017, 08:56 »

Hey guys
I am trying to simulate ZrS2 monolayer. Actually, I tried many times last week to get its band structure.

Bandstructure of 1*1*2 is different with 2*2*1. My question is how I am able to get same band structure?

I used GGA/PBE/DZP with ecut off 75Hartree and sampling 60.60.1 for my calculation.

Please look at my attached files and let me know what's wrong with my results.


Thanks in advanced.

6

General Questions and Answers / 2D material Bandstructure

« on: May 7, 2017, 12:55 »

Hi guys,

I am new in ATK. I am interested in learning How to get band structure of 2d material  and also later on calculating transmission transport. Recently, I have studied ATK tutorial and I am able to see band-structure of MoS2  . I am happy to listen any comments or advise from you.
How should I get band-structure of double layer? how should I introduce new materials to ATK?

By the way I am using ATK 2016.3 version.

Thanks in advance.