Messages

16

General Questions and Answers / How to get SCF configuration files by using the IVCharacteristics study object?

« on: October 16, 2018, 10:37 »

Dear all,
    How to get SCF configuration files by using the IVCharacteristics study object?

17

General Questions and Answers / Re: Broadening temperature

« on: September 20, 2018, 13:24 »

I want to calculate a MOFET in T=300K. The electrode temperature was set to T=300K for all calculations. I have noticed "Systems with a band-gap (semiconductors, insulators, molecules): Use either Fermi-Dirac or Gaussian smearing with a low broadening, e.g. around 0.01 eV." in https://docs.quantumwise.com/manual/technicalnotes/occupation_methods/occupation_methods.html#background. So I calculated two same devices with different broadening temperature, one is set to 300 K and the other is set to 0.01 eV. However, the results are largerly different. The first one is not satisfied with the requirements of the ITRS. Both calculations show no convergence issue. Which one is correct?

18

General Questions and Answers / inelastic current in a FET device

« on: August 28, 2018, 14:52 »

I want to calculate the inelastic current in a FET device. How to scan the gate voltage? Thankyou!

19

General Questions and Answers / Re: Effect of electron-phonon scattering in electron transport process

« on: June 6, 2018, 05:32 »

Dear Petr Khomyakov,
  I am still confused about your explainations. The effects of phonon on the transport properties of ML MoS2 FET have been checked in an SE calculation with inclusion of acoustic phonon scattering (both transverse acoustic and longitudinal acoustic phonons), zero-order longitudinal optical phonon scattering, zero-order homopolar phonon (HP) scattering, and Fröhlich interaction.[IEEE Trans. Electron Devices 2013, 60, 4133] The off-state current is nearly unchanged, but the on-state current is affected. The shorter the channel length is, the smaller the phonon scattering effects on the on-state current. In addition, According to an ab initio quantum transport simulation with inclusion of electron−phonon interaction, the on-state currents reach about 90% of their ballistic limit in ML BP MOSFETs at Lg = 10.5 nm [IEEE Int. Electron Devices Meeting 2015, 12.1.1−12.1.4.].

20

General Questions and Answers / Re: New synopsy licence is not detectable as it not in .lic form

« on: May 7, 2018, 04:21 »

You can change the file format to .lic

21

General Questions and Answers / Re: HSE or any hybrid functional available in the ATK?

« on: April 10, 2018, 05:17 »

How to download version 2017.12? My software service period is updated to 2018, I have been waiting for a long time. The bug of 2017.2 caused me cannot use KMC.

22

General Questions and Answers / Re: Monte Carlo simulation of atomic diffusion in solids

« on: January 20, 2018, 06:35 »

2017.02
Actually, I have 1 ATK Classical license and 39 slaves. However, my computer only have 24 cores.
The problem also exist when I set as below.

23

General Questions and Answers / Re: Monte Carlo simulation of atomic diffusion in solids

« on: January 17, 2018, 02:48 »

Yes, of course, I have a classical license. I can calculate total energy with classical function with 24 processors.

24

General Questions and Answers / Re: Transmission Eigenstates - linear combination of the Bloch states

« on: January 13, 2018, 14:00 »

There are three transmission values. How to choose it?

25

General Questions and Answers / Re: Monte Carlo simulation of atomic diffusion in solids

« on: January 11, 2018, 02:47 »

No errors were detected in the job debug Information. I noticed that there is a license error in the log script: 'Internal: 455 Feature: ATK Classical' when I run it with 1 processor. I want to know how to solve it? Both 24 and 1 processors are not worked. however, I can run other jobs with DFT functions.

26

General Questions and Answers / Re: Monte Carlo simulation of atomic diffusion in solids

« on: January 10, 2018, 12:04 »

Dear Quantumwise staffs,
      I have calculated an Adaptive Kinetic Monte Carlo (AKMC) simulation to investigate the diffusion of a Pt adatom on a Pt(100) surface according to https://docs.quantumwise.com/tutorials/akmc_pt_on_pt_100_surface/akmc_pt_on_pt_100_surface.html. However, I can not get results. Can you help me?
     

27

General Questions and Answers / Re: band structure under electric field with LCAO basis

« on: December 20, 2017, 15:05 »

Thank you very much. I have calculated the band gap value at zero field, which is close to that reference.

28

General Questions and Answers / Re: band structure under electric field with LCAO basis

« on: December 20, 2017, 08:58 »

Which parameter should I have to change? I did it according to this tutorials: https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html.
I also changed  boundary conditions according to your advice, but the band gap does not change much.
I obtained an indirect bandgap about 1.8eV with A12 at the electric field 4 V/nm, which is much larger than the value in the reference (~0.2eV). The results is line with the reference when I didn't add the electric field.
Reference paper: http://dx.doi.org/10.1016/j.physe.2017.07.020
Thank you very much!

29

General Questions and Answers / Re: band structure under electric field with LCAO basis

« on: December 18, 2017, 08:20 »

I cannot repeat the results with below script (A=14). The value of band gap under electric field is much bigger than below picture.

30

General Questions and Answers / Re: how to solve "computed multigrid residual is greater than the required accuracy"

« on: December 18, 2017, 06:32 »

In addition, the results are similar to the same configuration without electric field.   Is that SG15 not suitable for band gap calculation under electric field in ATK? Can you help me to modify it?