Topics

1

General Questions and Answers / Energy zero of Transmission Spectrum of MoS2

« on: April 28, 2015, 00:49 »

Dear ATK team,

I calculated transmission  spectra of mono-layer and multi-layer MoS2 nanoribbons. In my transmission spectra, fermi level is not in the middle of bandgap. Did I do something wrong? I mean because these structures are semiconducting and I have not doped them, shouldn't the fermi level be in the middle of gap?

Best,
Abbas

2

Scripts, Tutorials and Applications / How I can get energies vs. k-values for a uniform k-mesh in the entire brilloine

« on: March 15, 2015, 23:01 »

Dear All,

I would like to have energies vs. k, for a uniform k-mesh in the brillouin zone. In bandstructure we have energies or eigenvalues vs. k-points along routes of brillouin zone, but I want to have eigenvalues for a uniform k-mesh in brillouine zone. This uniform k-mesh is being used for calculating DOS or total Energy, But I couldn't find any way to get what I want from those calculations.

Would you please let me know if there is any way to do it?

Best

3

Installation and License Questions / ATK-Classic not working on my ATK 2014.1 version

« on: October 15, 2014, 18:23 »

Dear ATK team,

I am a research assistant in George Mason university and we have bought the license. I have been using ATK13.8 without any problem. I just installed 2014.1 version and when I tried to use ATK-CLASSIC calculator, it gave me an error about my licensing.

Would you please help me out here? What should I do to fix this issue?

Best,
Abbas

4

General Questions and Answers / calculating Seebeck coeffient, thermal conductance, and ZT

« on: July 1, 2014, 21:12 »

Dear ATK team,

I have been trying to calculate Seebeck coeffient, thermal conductance, and ZT for MoS2, MoSe2, WS2 and WSe2 nanoribbons doped with As, for calculating phonon transmission spectrum when I use an ATK classical calculator it gives me the warning such as:

The brennerCalculator has no parameter for Arsenic.
The EMTCalculator has no parameter for Arsenic
The TersoffCalculator has no parameter for: Arsenic, Sulfur, Molybdenum.

I would like to know that if this problem has been addressed in any recent version of atk.

Thanks.

5

General Questions and Answers / Self-Consistent and Linear I-V characteristics

« on: March 31, 2014, 23:16 »

Dear Sir/Madam,

I am trying to get I-V cure of a monolayer MoS2 and I tried both Self-Consistent and linear methods. In Self-Consistent I have calculated transmission spectrum for every single bias point and consequently using that spectrum to calculate the current. In linear approximation I have calculated transmission spectrum in zero bias and insert the electrode voltages when I am calculating current.
It gave me two very different I-V curves.
I am wondering that transmission spectrum can be so sensitive to applied bias since I am applying a bias window from -0.8V to 0.8V ?

6

General Questions and Answers / three electrode device

« on: March 22, 2014, 23:29 »

Dear Sir/Madam

I am trying to make a three electrode device. The code gave me an error saying that "The parameter 'electrodes' must be a sequence containing exactly two BulkConfigurations". but in the manual it was said that we can define three electrodes. would you please let me know how I can define the third electrode?

Thanks