Recent Posts

1

Questions and Answers / Re: How to calculate current value from the finite-bias transmission spectrum

« Last post by alokrs on Today at 07:31 »

Just select all the transmission spectrum .hdf5 files for different bias and use the IV generator tool for calculating the current for different biases.

2

Questions and Answers / IV curve calculation did not converge after 0.4v bias

« Last post by alokrs on Today at 07:14 »

I am trying to calculate IV curve for FeMoS2Fe MTJ with 3 layer of MoS2 as scattering region/barrier.  The calculation is not converging after bias of 0.4V. I have used DZP basis set for all the elements and have kept damping factor to 0.05.

3

Questions and Answers / Re: How to calculate current density as a function of bias voltage

« Last post by Wang Jin on May 23, 2019, 16:05 »

Dear all,
    1.  How to calculate current density as a function of bias voltage more easily? [PHYS. REV. APPLIED 10, 014026 (2018)]
   2.  How to calculate the transmission as a function of energy for the given photon? [Nano Letters 2018 18 (11), 7275-7281 ]

Thank you very much for your help.

4

Questions and Answers / Re: How to extract and feed the real space TB Hamiltonian in ATK-SE calculation

« Last post by whumaple on May 22, 2019, 10:06 »

Can anybody help?

5

Questions and Answers / Re: Parallelization in ATK 13.8

« Last post by Ulrik G. Vej-Hansen on May 21, 2019, 08:54 »

The 13.8 version is no longer supported. I suggest you take a look at the newest P-2019.03 version and the many improvements that have been made since 13.8.

6

Questions and Answers / Parallelization in ATK 13.8

« Last post by Nayab Shiraz on May 20, 2019, 17:44 »

I wanted to ask if parallelization is posssible in 13.8 version. I have followed all the steps in the old tutorial but my job manager still does not give any option for running in parallel.

7

Questions and Answers / Re: DFT+MD with electric field

« Last post by Jess Wellendorff on May 20, 2019, 15:15 »

The DFT-LCAO engine does not support partil charge analysis. This is also clear if you search for PertialCharges in the online documentation:
https://docs.quantumatk.com/manual/Types/PartialCharges/PartialCharges.html
"... an attached classical calculator"

So you need to define a ForceField calculator and attach it to the bulk configuration.

8

Questions and Answers / Re: How to calculate current value from the finite-bias transmission spectrum

« Last post by Jess Wellendorff on May 20, 2019, 14:17 »

Load the TransmissionSpectrum and use the "current" method to get the current at that bias:
https://docs.quantumatk.com/manual/Types/TransmissionSpectrum/TransmissionSpectrum.html#NL.Analysis.TransmissionSpectrum.TransmissionSpectrum.current

9

Questions and Answers / Re: Band structure Energy

« Last post by Jess Wellendorff on May 20, 2019, 14:16 »

It is very simple: The band structure plot is Energy vs. k-point position in the BZ, so the x-axis is a route in the BZ. The y-axis is Energy referenced to the Fermi level, so -2 eV means the energy is 2 eV below the Fermi level. Just a standard band structure plot.

10

Questions and Answers / Re: The problem of setting of ferromagnetic and antiferromagnetic states

« Last post by Bertha_He on May 20, 2019, 10:33 »

Dear Daniele，
          Thank you so much for your reply.I want to know,If I want to set the nanoribbon to FM state,should Iset all the sulfur and molybdenum atoms to 1, or should I  just set them to the two zigzag edges?Similarly, the anti-ferromagnetic value should be set for the zigzag edges or for all atoms?
          Once again, I really appreciate your help.

Bertha