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Just select all the transmission spectrum .hdf5 files for different bias and use the IV generator tool for calculating the current for different biases.
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.
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.
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.
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.
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:
"... an attached classical calculator"

So you need to define a ForceField calculator and attach it to the bulk configuration.
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.
Dear Danieleļ¼Œ
          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.

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